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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-03-22 16:01:17 UTC

Update Date

2019-07-23 07:13:17 UTC

HMDB ID

HMDB0059960

Secondary Accession Numbers

HMDB59960

Metabolite Identification

Common Name

4-{[4-(Diethylamino)phenyl](2,4-disulfophenyl)methylene}-N,N-diethyl-2,5-cyclohexadien-1-iminium

Description

4-{[4-(Diethylamino)phenyl](2,4-disulfophenyl)methylene}-N,N-diethyl-2,5-cyclohexadien-1-iminium belongs to the family of Diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. (http://en.wikipedia.org/wiki/Diphenylmethane)

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652306071803222D          

 37 39  0  0  0  0            999 V2000
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -5.3625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -6.0770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -4.6480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 16 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 12 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 30 33  2  0  0  0  0
 25 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 34 37  2  0  0  0  0
M  CHG  1  19   1
M  END

HMDB0059960
     RDKit          3D
4-{[4-(Diethylamino)phenyl](2,4-disulfophenyl)methylene}-N,N-diethyl-2,5-cycl...
 70 72  0  0  0  0  0  0  0  0999 V2000
    5.4731   -0.7225   -4.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5933   -2.3491    0.2272 N   0  0  0  0  0  4  0  0  0  0  0  0
   -4.7075   -3.4945   -0.6696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4885   -3.2149   -1.9061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7596   -1.9064    0.9521 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2900   -2.0963   -0.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3664    5.4520    4.0551 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.7330    5.5948    4.6084 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0804    6.6519    3.1738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8370    5.4088    5.2137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4830    3.9682    1.9802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6007    2.8103    1.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5833    2.8735   -0.2433 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.6071    4.4057   -0.6100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0132    2.5699   -0.0789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8511    2.2102   -1.5881 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8155   -1.1463    0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9921   -1.4944   -0.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7821   -0.0090   -4.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7860   -1.4245   -5.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4230   -0.2714   -3.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9183   -1.9269   -3.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5414   -2.4976   -3.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8737   -0.1736   -1.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0237   -0.0655   -0.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4428   -1.7342    0.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6348   -2.3060   -1.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1798   -2.7987   -0.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7392    1.4870   -1.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6463    2.0856   -0.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2109    0.9283    2.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3110   -4.2994   -0.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7702   -3.9777   -0.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5073   -3.6802   -1.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5284   -0.7749    0.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3996   -1.9685   -0.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3234   -1.7316   -0.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3332    0.8128    3.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5241    2.8191    4.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0182    4.8787    1.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2272    1.2979   -1.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2809   -1.9088    0.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3160   -2.5247   -0.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
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 31 32  1  0
 32 33  2  0
 32 34  2  0
 32 35  1  0
  9 36  1  0
 36 37  2  0
 37  6  1  0
 21 11  1  0
 31 22  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  0
  2 42  1  0
  4 43  1  0
  4 44  1  0
  5 45  1  0
  5 46  1  0
  5 47  1  0
  7 48  1  0
  8 49  1  0
 12 50  1  0
 13 51  1  0
 16 52  1  0
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 23 64  1  0
 24 65  1  0
 29 66  1  0
 30 67  1  0
 35 68  1  0
 36 69  1  0
 37 70  1  0
M  CHG  1  15   1
M  END


  Mrv1652306071803222D          

 37 39  0  0  0  0            999 V2000
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 12 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 30 33  2  0  0  0  0
 25 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 34 37  2  0  0  0  0
M  CHG  1  19   1
M  END
> <DATABASE_ID>
HMDB0059960

> <DATABASE_NAME>
hmdb

> <SMILES>
CCN(CC)C1=CC=C(C=C1)C(=C1C=CC(C=C1)=[N+](CC)CC)C1=C(C=C(C=C1)S(O)(=O)=O)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H32N2O6S2/c1-5-28(6-2)22-13-9-20(10-14-22)27(21-11-15-23(16-12-21)29(7-3)8-4)25-18-17-24(36(30,31)32)19-26(25)37(33,34)35/h9-19H,5-8H2,1-4H3,(H-,30,31,32,33,34,35)/p+1

> <INCHI_KEY>
IKHKJYWPWWBSFZ-UHFFFAOYSA-O

> <FORMULA>
C27H33N2O6S2

> <MOLECULAR_WEIGHT>
545.691

> <EXACT_MASS>
545.178003178

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
59.14018276372106

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{[4-(diethylamino)phenyl](2,4-disulfophenyl)methylidene}-N,N-diethylcyclohexa-2,5-dien-1-iminium

> <ALOGPS_LOGP>
-0.59

> <JCHEM_LOGP>
2.0488428122310536

> <ALOGPS_LOGS>
-5.80

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
-1.787420975663042

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.5209831662768076

> <JCHEM_PKA_STRONGEST_BASIC>
5.333963598856304

> <JCHEM_POLAR_SURFACE_AREA>
114.98999999999998

> <JCHEM_REFRACTIVITY>
171.81470000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.26e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{[4-(diethylamino)phenyl](2,4-disulfophenyl)methylidene}-N,N-diethylcyclohexa-2,5-dien-1-iminium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0059960
     RDKit          3D
4-{[4-(Diethylamino)phenyl](2,4-disulfophenyl)methylene}-N,N-diethyl-2,5-cycl...
 70 72  0  0  0  0  0  0  0  0999 V2000
    5.4731   -0.7225   -4.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9005   -1.5735   -3.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9135   -0.9543   -1.8559 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1739   -0.7185   -1.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8720   -1.9671   -0.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7089   -0.5598   -1.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2161    0.7242   -1.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0443    1.0679   -0.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3237    0.1216    0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0756    0.4538    0.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9918   -0.2713    0.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2105    0.0927    1.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3468   -0.5739    1.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4761   -1.7203    0.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5933   -2.3491    0.2272 N   0  0  0  0  0  4  0  0  0  0  0  0
   -4.7075   -3.4945   -0.6696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4885   -3.2149   -1.9061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7596   -1.9064    0.9521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8075   -1.2569    0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2900   -2.0963   -0.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1614   -1.4196   -0.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0492    1.6714    1.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8196    1.6883    2.7476 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9182    2.8233    3.5056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2660    3.9744    3.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3664    5.4520    4.0551 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.7330    5.5948    4.6084 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0804    6.6519    3.1738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8370    5.4088    5.2137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4830    3.9682    1.9802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6007    2.8103    1.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5833    2.8735   -0.2433 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.6071    4.4057   -0.6100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0132    2.5699   -0.0789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8511    2.2102   -1.5881 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8155   -1.1463    0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9921   -1.4944   -0.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7821   -0.0090   -4.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7860   -1.4245   -5.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4230   -0.2714   -3.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9183   -1.9269   -3.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5414   -2.4976   -3.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8737   -0.1736   -1.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0237   -0.0655   -0.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4428   -1.7342    0.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6348   -2.3060   -1.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1798   -2.7987   -0.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7392    1.4870   -1.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6463    2.0856   -0.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2109    0.9283    2.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2213   -0.2419    1.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3110   -4.2994   -0.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7702   -3.9777   -0.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6424   -2.1207   -2.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9226   -3.6638   -2.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5073   -3.6802   -1.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5915   -1.3515    1.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2505   -2.8992    1.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3381   -0.4385   -0.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5284   -0.7749    0.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3996   -1.9685   -0.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3209   -2.9285   -1.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3234   -1.7316   -0.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3332    0.8128    3.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5241    2.8191    4.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7952    6.2849    5.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0182    4.8787    1.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2272    1.2979   -1.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2809   -1.9088    0.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3160   -2.5247   -0.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 14 20  1  0
 20 21  2  0
 10 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 26 28  2  0
 26 29  1  0
 25 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 32 34  2  0
 32 35  1  0
  9 36  1  0
 36 37  2  0
 37  6  1  0
 21 11  1  0
 31 22  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  0
  2 42  1  0
  4 43  1  0
  4 44  1  0
  5 45  1  0
  5 46  1  0
  5 47  1  0
  7 48  1  0
  8 49  1  0
 12 50  1  0
 13 51  1  0
 16 52  1  0
 16 53  1  0
 17 54  1  0
 17 55  1  0
 17 56  1  0
 18 57  1  0
 18 58  1  0
 19 59  1  0
 19 60  1  0
 19 61  1  0
 20 62  1  0
 21 63  1  0
 23 64  1  0
 24 65  1  0
 29 66  1  0
 30 67  1  0
 35 68  1  0
 36 69  1  0
 37 70  1  0
M  CHG  1  15   1
M  END

HEADER    PROTEIN                                 07-JUN-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-JUN-18         0                                  
HETATM    1  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -1.334  -0.770   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      -6.668 -10.010   0.000  0.00  0.00           N+1
HETATM   20  C   UNK     0      -6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   30  S   UNK     0       4.001 -10.010   0.000  0.00  0.00           S+0
HETATM   31  O   UNK     0       5.335 -10.780   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       3.231 -11.344   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       4.771  -8.676   0.000  0.00  0.00           O+0
HETATM   34  S   UNK     0       1.334  -5.390   0.000  0.00  0.00           S+0
HETATM   35  O   UNK     0       1.334  -3.850   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       2.874  -5.390   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -0.206  -5.390   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    6                                                  
CONECT    4    3    5                                                       
CONECT    5    4                                                            
CONECT    6    3    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10    6                                                       
CONECT   12    9   13   24                                                  
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17   13                                                       
CONECT   19   16   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   19   23                                                       
CONECT   23   22                                                            
CONECT   24   12   25   29                                                  
CONECT   25   24   26   34                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28   24                                                       
CONECT   30   27   31   32   33                                             
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   30                                                            
CONECT   34   25   35   36   37                                             
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   34                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   78    0
END

COMPND    HMDB0059960
HETATM    1  C1  UNL     1       5.473  -0.722  -4.252  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.900  -1.573  -3.164  1.00  0.00           C  
HETATM    3  N1  UNL     1       4.914  -0.954  -1.856  1.00  0.00           N  
HETATM    4  C3  UNL     1       6.174  -0.718  -1.184  1.00  0.00           C  
HETATM    5  C4  UNL     1       6.872  -1.967  -0.754  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.709  -0.560  -1.211  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.216   0.724  -1.284  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.044   1.068  -0.664  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.324   0.122   0.053  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.076   0.454   0.758  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.992  -0.271   0.621  1.00  0.00           C  
HETATM   12  C11 UNL     1      -2.211   0.093   1.364  1.00  0.00           C  
HETATM   13  C12 UNL     1      -3.347  -0.574   1.233  1.00  0.00           C  
HETATM   14  C13 UNL     1      -3.476  -1.720   0.342  1.00  0.00           C  
HETATM   15  N2  UNL     1      -4.593  -2.349   0.227  1.00  0.00           N1+
HETATM   16  C14 UNL     1      -4.708  -3.494  -0.670  1.00  0.00           C  
HETATM   17  C15 UNL     1      -5.489  -3.215  -1.906  1.00  0.00           C  
HETATM   18  C16 UNL     1      -5.760  -1.906   0.952  1.00  0.00           C  
HETATM   19  C17 UNL     1      -6.808  -1.257   0.084  1.00  0.00           C  
HETATM   20  C18 UNL     1      -2.290  -2.096  -0.401  1.00  0.00           C  
HETATM   21  C19 UNL     1      -1.161  -1.420  -0.259  1.00  0.00           C  
HETATM   22  C20 UNL     1       0.049   1.671   1.563  1.00  0.00           C  
HETATM   23  C21 UNL     1       0.820   1.688   2.748  1.00  0.00           C  
HETATM   24  C22 UNL     1       0.918   2.823   3.506  1.00  0.00           C  
HETATM   25  C23 UNL     1       0.266   3.974   3.126  1.00  0.00           C  
HETATM   26  S1  UNL     1       0.366   5.452   4.055  1.00  0.00           S  
HETATM   27  O1  UNL     1       1.733   5.595   4.608  1.00  0.00           O  
HETATM   28  O2  UNL     1       0.080   6.652   3.174  1.00  0.00           O  
HETATM   29  O3  UNL     1      -0.837   5.409   5.214  1.00  0.00           O  
HETATM   30  C24 UNL     1      -0.483   3.968   1.980  1.00  0.00           C  
HETATM   31  C25 UNL     1      -0.601   2.810   1.181  1.00  0.00           C  
HETATM   32  S2  UNL     1      -1.583   2.874  -0.243  1.00  0.00           S  
HETATM   33  O4  UNL     1      -1.607   4.406  -0.610  1.00  0.00           O  
HETATM   34  O5  UNL     1      -3.013   2.570  -0.079  1.00  0.00           O  
HETATM   35  O6  UNL     1      -0.851   2.210  -1.588  1.00  0.00           O  
HETATM   36  C26 UNL     1       1.816  -1.146   0.124  1.00  0.00           C  
HETATM   37  C27 UNL     1       2.992  -1.494  -0.496  1.00  0.00           C  
HETATM   38  H1  UNL     1       4.782  -0.009  -4.700  1.00  0.00           H  
HETATM   39  H2  UNL     1       5.786  -1.425  -5.076  1.00  0.00           H  
HETATM   40  H3  UNL     1       6.423  -0.271  -3.897  1.00  0.00           H  
HETATM   41  H4  UNL     1       3.918  -1.927  -3.478  1.00  0.00           H  
HETATM   42  H5  UNL     1       5.541  -2.498  -3.071  1.00  0.00           H  
HETATM   43  H6  UNL     1       6.874  -0.174  -1.867  1.00  0.00           H  
HETATM   44  H7  UNL     1       6.024  -0.066  -0.295  1.00  0.00           H  
HETATM   45  H8  UNL     1       7.443  -1.734   0.184  1.00  0.00           H  
HETATM   46  H9  UNL     1       7.635  -2.306  -1.488  1.00  0.00           H  
HETATM   47  H10 UNL     1       6.180  -2.799  -0.514  1.00  0.00           H  
HETATM   48  H11 UNL     1       3.739   1.487  -1.827  1.00  0.00           H  
HETATM   49  H12 UNL     1       1.646   2.086  -0.698  1.00  0.00           H  
HETATM   50  H13 UNL     1      -2.211   0.928   2.049  1.00  0.00           H  
HETATM   51  H14 UNL     1      -4.221  -0.242   1.807  1.00  0.00           H  
HETATM   52  H15 UNL     1      -5.311  -4.299  -0.114  1.00  0.00           H  
HETATM   53  H16 UNL     1      -3.770  -3.978  -0.880  1.00  0.00           H  
HETATM   54  H17 UNL     1      -5.642  -2.121  -2.102  1.00  0.00           H  
HETATM   55  H18 UNL     1      -4.923  -3.664  -2.776  1.00  0.00           H  
HETATM   56  H19 UNL     1      -6.507  -3.680  -1.911  1.00  0.00           H  
HETATM   57  H20 UNL     1      -5.591  -1.352   1.851  1.00  0.00           H  
HETATM   58  H21 UNL     1      -6.251  -2.899   1.266  1.00  0.00           H  
HETATM   59  H22 UNL     1      -6.338  -0.439  -0.476  1.00  0.00           H  
HETATM   60  H23 UNL     1      -7.528  -0.775   0.806  1.00  0.00           H  
HETATM   61  H24 UNL     1      -7.400  -1.969  -0.498  1.00  0.00           H  
HETATM   62  H25 UNL     1      -2.321  -2.929  -1.085  1.00  0.00           H  
HETATM   63  H26 UNL     1      -0.323  -1.732  -0.858  1.00  0.00           H  
HETATM   64  H27 UNL     1       1.333   0.813   3.063  1.00  0.00           H  
HETATM   65  H28 UNL     1       1.524   2.819   4.427  1.00  0.00           H  
HETATM   66  H29 UNL     1      -0.795   6.285   5.691  1.00  0.00           H  
HETATM   67  H30 UNL     1      -1.018   4.879   1.655  1.00  0.00           H  
HETATM   68  H31 UNL     1      -1.227   1.298  -1.800  1.00  0.00           H  
HETATM   69  H32 UNL     1       1.281  -1.909   0.712  1.00  0.00           H  
HETATM   70  H33 UNL     1       3.316  -2.525  -0.393  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3   41   42
CONECT    3    4    6
CONECT    4    5   43   44
CONECT    5   45   46   47
CONECT    6    7    7   37
CONECT    7    8   48
CONECT    8    9    9   49
CONECT    9   10   36
CONECT   10   11   11   22
CONECT   11   12   21
CONECT   12   13   13   50
CONECT   13   14   51
CONECT   14   15   15   20
CONECT   15   16   18
CONECT   16   17   52   53
CONECT   17   54   55   56
CONECT   18   19   57   58
CONECT   19   59   60   61
CONECT   20   21   21   62
CONECT   21   63
CONECT   22   23   23   31
CONECT   23   24   64
CONECT   24   25   25   65
CONECT   25   26   30
CONECT   26   27   27   28   28
CONECT   26   29
CONECT   29   66
CONECT   30   31   31   67
CONECT   31   32
CONECT   32   33   33   34   34
CONECT   32   35
CONECT   35   68
CONECT   36   37   37   69
CONECT   37   70
END

HMDB0059960
     RDKit          3D
4-{[4-(Diethylamino)phenyl](2,4-disulfophenyl)methylene}-N,N-diethyl-2,5-cycl...
 70 72  0  0  0  0  0  0  0  0999 V2000
    5.4731   -0.7225   -4.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9005   -1.5735   -3.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9135   -0.9543   -1.8559 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1739   -0.7185   -1.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8720   -1.9671   -0.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7089   -0.5598   -1.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2161    0.7242   -1.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0443    1.0679   -0.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3237    0.1216    0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0756    0.4538    0.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9918   -0.2713    0.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2105    0.0927    1.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3468   -0.5739    1.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4761   -1.7203    0.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5933   -2.3491    0.2272 N   0  0  0  0  0  4  0  0  0  0  0  0
   -4.7075   -3.4945   -0.6696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4885   -3.2149   -1.9061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7596   -1.9064    0.9521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8075   -1.2569    0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2900   -2.0963   -0.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1614   -1.4196   -0.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0492    1.6714    1.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8196    1.6883    2.7476 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9182    2.8233    3.5056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2660    3.9744    3.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3664    5.4520    4.0551 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.7330    5.5948    4.6084 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0804    6.6519    3.1738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8370    5.4088    5.2137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4830    3.9682    1.9802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6007    2.8103    1.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5833    2.8735   -0.2433 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.6071    4.4057   -0.6100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0132    2.5699   -0.0789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8511    2.2102   -1.5881 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8155   -1.1463    0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9921   -1.4944   -0.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7821   -0.0090   -4.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7860   -1.4245   -5.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4230   -0.2714   -3.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9183   -1.9269   -3.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5414   -2.4976   -3.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8737   -0.1736   -1.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0237   -0.0655   -0.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4428   -1.7342    0.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6348   -2.3060   -1.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1798   -2.7987   -0.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7392    1.4870   -1.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6463    2.0856   -0.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2109    0.9283    2.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2213   -0.2419    1.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3110   -4.2994   -0.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7702   -3.9777   -0.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6424   -2.1207   -2.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9226   -3.6638   -2.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5073   -3.6802   -1.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5915   -1.3515    1.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2505   -2.8992    1.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3381   -0.4385   -0.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5284   -0.7749    0.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3996   -1.9685   -0.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3209   -2.9285   -1.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3234   -1.7316   -0.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3332    0.8128    3.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5241    2.8191    4.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7952    6.2849    5.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0182    4.8787    1.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2272    1.2979   -1.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2809   -1.9088    0.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3160   -2.5247   -0.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 14 20  1  0
 20 21  2  0
 10 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 26 28  2  0
 26 29  1  0
 25 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 32 34  2  0
 32 35  1  0
  9 36  1  0
 36 37  2  0
 37  6  1  0
 21 11  1  0
 31 22  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  0
  2 42  1  0
  4 43  1  0
  4 44  1  0
  5 45  1  0
  5 46  1  0
  5 47  1  0
  7 48  1  0
  8 49  1  0
 12 50  1  0
 13 51  1  0
 16 52  1  0
 16 53  1  0
 17 54  1  0
 17 55  1  0
 17 56  1  0
 18 57  1  0
 18 58  1  0
 19 59  1  0
 19 60  1  0
 19 61  1  0
 20 62  1  0
 21 63  1  0
 23 64  1  0
 24 65  1  0
 29 66  1  0
 30 67  1  0
 35 68  1  0
 36 69  1  0
 37 70  1  0
M  CHG  1  15   1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
4-{[4-(diethylamino)phenyl](2,4-disulphophenyl)methylene}-N,N-diethyl-2,5-cyclohexadien-1-iminium	HMDB
4-{[4-(diethylamino)phenyl](2,4-disulphophenyl)methylidene}-N,N-diethylcyclohexa-2,5-dien-1-iminium	HMDB

Chemical Formula

C₂₇H₃₃N₂O₆S₂

Average Molecular Weight

545.691

Monoisotopic Molecular Weight

545.178003178

IUPAC Name

4-{[4-(diethylamino)phenyl](2,4-disulfophenyl)methylidene}-N,N-diethylcyclohexa-2,5-dien-1-iminium

Traditional Name

4-{[4-(diethylamino)phenyl](2,4-disulfophenyl)methylidene}-N,N-diethylcyclohexa-2,5-dien-1-iminium

CAS Registry Number

Not Available

SMILES

CCN(CC)C1=CC=C(C=C1)C(=C1C=CC(C=C1)=[N+](CC)CC)C1=C(C=C(C=C1)S(O)(=O)=O)S(O)(=O)=O

InChI Identifier

InChI=1S/C27H32N2O6S2/c1-5-28(6-2)22-13-9-20(10-14-22)27(21-11-15-23(16-12-21)29(7-3)8-4)25-18-17-24(36(30,31)32)19-26(25)37(33,34)35/h9-19H,5-8H2,1-4H3,(H-,30,31,32,33,34,35)/p+1

InChI Key

IKHKJYWPWWBSFZ-UHFFFAOYSA-O

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Diphenylmethane
Benzenesulfonate
Arylsulfonic acid or derivatives
1-sulfo,2-unsubstituted aromatic compound
Benzenesulfonyl group
Tertiary aliphatic/aromatic amine
Dialkylarylamine
Aniline or substituted anilines
Azomethine
Secondary ketimine
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl
Organosulfonic acid
Tertiary amine
Hydrocarbon derivative
Organic nitrogen compound
Amine
Organopnictogen compound
Organic oxide
Organosulfur compound
Organonitrogen compound
Organic oxygen compound
Organic cation
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00093 g/L	ALOGPS
logP	-0.59	ALOGPS
logP	2.05	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	-2.5	ChemAxon
pKa (Strongest Basic)	5.33	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	114.99 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	171.81 m³·mol⁻¹	ChemAxon
Polarizability	59.14 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	226.795	31661259
DarkChem	[M-H]-	220.775	31661259
AllCCS	[M-H]-	216.935	31661259
AllCCS	[M+H]+	226.166	31661259
DeepCCS	[M+H]+	218.373	30932474
DeepCCS	[M-H]-	215.978	30932474
DeepCCS	[M-2H]-	248.863	30932474
DeepCCS	[M+Na]+	224.148	30932474
AllCCS	[M+H]+	226.2	32859911
AllCCS	[M+H-H2O]+	224.5	32859911
AllCCS	[M+NH4]+	227.7	32859911
AllCCS	[M+Na]+	228.1	32859911
AllCCS	[M-H]-	216.9	32859911
AllCCS	[M+Na-2H]-	218.7	32859911
AllCCS	[M+HCOO]-	220.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm √ó 2.1 mm; 1.7 Œºmparticle diameter). Predicted by Afia on May 17, 2022.	6.47 minutes	32390414
Predicted by Siyang on May 30, 2022	14.1037 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.33 minutes	32390414

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-{[4-(Diethylamino)phenyl](2,4-disulfophenyl)methylene}-N,N-diethyl-2,5-cyclohexadien-1-iminium	CCN(CC)C1=CC=C(C=C1)C(=C1C=CC(C=C1)=[N+](CC)CC)C1=C(C=C(C=C1)S(O)(=O)=O)S(O)(=O)=O	7385.5	Standard polar	33892256
4-{[4-(Diethylamino)phenyl](2,4-disulfophenyl)methylene}-N,N-diethyl-2,5-cyclohexadien-1-iminium	CCN(CC)C1=CC=C(C=C1)C(=C1C=CC(C=C1)=[N+](CC)CC)C1=C(C=C(C=C1)S(O)(=O)=O)S(O)(=O)=O	3258.3	Standard non polar	33892256
4-{[4-(Diethylamino)phenyl](2,4-disulfophenyl)methylene}-N,N-diethyl-2,5-cyclohexadien-1-iminium	CCN(CC)C1=CC=C(C=C1)C(=C1C=CC(C=C1)=[N+](CC)CC)C1=C(C=C(C=C1)S(O)(=O)=O)S(O)(=O)=O	4812.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-{[4-(Diethylamino)phenyl](2,4-disulfophenyl)methylene}-N,N-diethyl-2,5-cyclohexadien-1-iminium,1TMS,isomer #1	CCN(CC)C1=CC=C(C(=C2C=CC(=[N+](CC)CC)C=C2)C2=CC=C(S(=O)(=O)O[Si](C)(C)C)C=C2S(=O)(=O)O)C=C1	4705.0	Semi standard non polar	33892256
4-{[4-(Diethylamino)phenyl](2,4-disulfophenyl)methylene}-N,N-diethyl-2,5-cyclohexadien-1-iminium,1TMS,isomer #1	CCN(CC)C1=CC=C(C(=C2C=CC(=[N+](CC)CC)C=C2)C2=CC=C(S(=O)(=O)O[Si](C)(C)C)C=C2S(=O)(=O)O)C=C1	4291.3	Standard non polar	33892256
4-{[4-(Diethylamino)phenyl](2,4-disulfophenyl)methylene}-N,N-diethyl-2,5-cyclohexadien-1-iminium,1TMS,isomer #1	CCN(CC)C1=CC=C(C(=C2C=CC(=[N+](CC)CC)C=C2)C2=CC=C(S(=O)(=O)O[Si](C)(C)C)C=C2S(=O)(=O)O)C=C1	5845.2	Standard polar	33892256
4-{[4-(Diethylamino)phenyl](2,4-disulfophenyl)methylene}-N,N-diethyl-2,5-cyclohexadien-1-iminium,1TMS,isomer #2	CCN(CC)C1=CC=C(C(=C2C=CC(=[N+](CC)CC)C=C2)C2=CC=C(S(=O)(=O)O)C=C2S(=O)(=O)O[Si](C)(C)C)C=C1	4753.5	Semi standard non polar	33892256
4-{[4-(Diethylamino)phenyl](2,4-disulfophenyl)methylene}-N,N-diethyl-2,5-cyclohexadien-1-iminium,1TMS,isomer #2	CCN(CC)C1=CC=C(C(=C2C=CC(=[N+](CC)CC)C=C2)C2=CC=C(S(=O)(=O)O)C=C2S(=O)(=O)O[Si](C)(C)C)C=C1	4299.2	Standard non polar	33892256
4-{[4-(Diethylamino)phenyl](2,4-disulfophenyl)methylene}-N,N-diethyl-2,5-cyclohexadien-1-iminium,1TMS,isomer #2	CCN(CC)C1=CC=C(C(=C2C=CC(=[N+](CC)CC)C=C2)C2=CC=C(S(=O)(=O)O)C=C2S(=O)(=O)O[Si](C)(C)C)C=C1	5867.7	Standard polar	33892256
4-{[4-(Diethylamino)phenyl](2,4-disulfophenyl)methylene}-N,N-diethyl-2,5-cyclohexadien-1-iminium,2TMS,isomer #1	CCN(CC)C1=CC=C(C(=C2C=CC(=[N+](CC)CC)C=C2)C2=CC=C(S(=O)(=O)O[Si](C)(C)C)C=C2S(=O)(=O)O[Si](C)(C)C)C=C1	4596.1	Semi standard non polar	33892256
4-{[4-(Diethylamino)phenyl](2,4-disulfophenyl)methylene}-N,N-diethyl-2,5-cyclohexadien-1-iminium,2TMS,isomer #1	CCN(CC)C1=CC=C(C(=C2C=CC(=[N+](CC)CC)C=C2)C2=CC=C(S(=O)(=O)O[Si](C)(C)C)C=C2S(=O)(=O)O[Si](C)(C)C)C=C1	4460.2	Standard non polar	33892256
4-{[4-(Diethylamino)phenyl](2,4-disulfophenyl)methylene}-N,N-diethyl-2,5-cyclohexadien-1-iminium,2TMS,isomer #1	CCN(CC)C1=CC=C(C(=C2C=CC(=[N+](CC)CC)C=C2)C2=CC=C(S(=O)(=O)O[Si](C)(C)C)C=C2S(=O)(=O)O[Si](C)(C)C)C=C1	5570.0	Standard polar	33892256
4-{[4-(Diethylamino)phenyl](2,4-disulfophenyl)methylene}-N,N-diethyl-2,5-cyclohexadien-1-iminium,1TBDMS,isomer #1	CCN(CC)C1=CC=C(C(=C2C=CC(=[N+](CC)CC)C=C2)C2=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C2S(=O)(=O)O)C=C1	4892.2	Semi standard non polar	33892256
4-{[4-(Diethylamino)phenyl](2,4-disulfophenyl)methylene}-N,N-diethyl-2,5-cyclohexadien-1-iminium,1TBDMS,isomer #1	CCN(CC)C1=CC=C(C(=C2C=CC(=[N+](CC)CC)C=C2)C2=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C2S(=O)(=O)O)C=C1	4528.0	Standard non polar	33892256
4-{[4-(Diethylamino)phenyl](2,4-disulfophenyl)methylene}-N,N-diethyl-2,5-cyclohexadien-1-iminium,1TBDMS,isomer #1	CCN(CC)C1=CC=C(C(=C2C=CC(=[N+](CC)CC)C=C2)C2=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C2S(=O)(=O)O)C=C1	5808.9	Standard polar	33892256
4-{[4-(Diethylamino)phenyl](2,4-disulfophenyl)methylene}-N,N-diethyl-2,5-cyclohexadien-1-iminium,1TBDMS,isomer #2	CCN(CC)C1=CC=C(C(=C2C=CC(=[N+](CC)CC)C=C2)C2=CC=C(S(=O)(=O)O)C=C2S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1	4939.1	Semi standard non polar	33892256
4-{[4-(Diethylamino)phenyl](2,4-disulfophenyl)methylene}-N,N-diethyl-2,5-cyclohexadien-1-iminium,1TBDMS,isomer #2	CCN(CC)C1=CC=C(C(=C2C=CC(=[N+](CC)CC)C=C2)C2=CC=C(S(=O)(=O)O)C=C2S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1	4534.5	Standard non polar	33892256
4-{[4-(Diethylamino)phenyl](2,4-disulfophenyl)methylene}-N,N-diethyl-2,5-cyclohexadien-1-iminium,1TBDMS,isomer #2	CCN(CC)C1=CC=C(C(=C2C=CC(=[N+](CC)CC)C=C2)C2=CC=C(S(=O)(=O)O)C=C2S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1	5832.6	Standard polar	33892256
4-{[4-(Diethylamino)phenyl](2,4-disulfophenyl)methylene}-N,N-diethyl-2,5-cyclohexadien-1-iminium,2TBDMS,isomer #1	CCN(CC)C1=CC=C(C(=C2C=CC(=[N+](CC)CC)C=C2)C2=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C2S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1	4975.1	Semi standard non polar	33892256
4-{[4-(Diethylamino)phenyl](2,4-disulfophenyl)methylene}-N,N-diethyl-2,5-cyclohexadien-1-iminium,2TBDMS,isomer #1	CCN(CC)C1=CC=C(C(=C2C=CC(=[N+](CC)CC)C=C2)C2=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C2S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1	4975.3	Standard non polar	33892256
4-{[4-(Diethylamino)phenyl](2,4-disulfophenyl)methylene}-N,N-diethyl-2,5-cyclohexadien-1-iminium,2TBDMS,isomer #1	CCN(CC)C1=CC=C(C(=C2C=CC(=[N+](CC)CC)C=C2)C2=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C2S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1	5507.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4-{[4-(Diethylamino)phenyl](2,4-disulfophenyl)methylene}-N,N-diethyl-2,5-cyclohexadien-1-iminium GC-MS (Non-derivatized) - 70eV, Positive	splash10-03fr-0001970000-e332ea9d728a1a5adef6	2017-09-20	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-{[4-(Diethylamino)phenyl](2,4-disulfophenyl)methylene}-N,N-diethyl-2,5-cyclohexadien-1-iminium 10V, Positive-QTOF	splash10-0002-0002590000-69f2bd011d7dd606c912	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-{[4-(Diethylamino)phenyl](2,4-disulfophenyl)methylene}-N,N-diethyl-2,5-cyclohexadien-1-iminium 20V, Positive-QTOF	splash10-03yl-0203920000-8c8a2a15f2e4a47b4622	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-{[4-(Diethylamino)phenyl](2,4-disulfophenyl)methylene}-N,N-diethyl-2,5-cyclohexadien-1-iminium 40V, Positive-QTOF	splash10-0api-0109300000-a1554dc7eaa027d00125	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-{[4-(Diethylamino)phenyl](2,4-disulfophenyl)methylene}-N,N-diethyl-2,5-cyclohexadien-1-iminium 10V, Positive-QTOF	splash10-00kb-0000090000-68c82232469ba1bb54ae	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-{[4-(Diethylamino)phenyl](2,4-disulfophenyl)methylene}-N,N-diethyl-2,5-cyclohexadien-1-iminium 20V, Positive-QTOF	splash10-014i-0001390000-8125701d5eeacf937baa	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-{[4-(Diethylamino)phenyl](2,4-disulfophenyl)methylene}-N,N-diethyl-2,5-cyclohexadien-1-iminium 40V, Positive-QTOF	splash10-00e9-1349620000-30ac9abc49b958bdd8b1	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8194

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

8508

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for 4-{[4-(Diethylamino)phenyl](2,4-disulfophenyl)methylene}-N,N-diethyl-2,5-cyclohexadien-1-iminium (HMDB0059960)

MOL for HMDB0059960 (4-{[4-(Diethylamino)phenyl](2,4-disulfophenyl)methylene}-N,N-diethyl-2,5-cyclohexadien-1-iminium)

3D MOL for HMDB0059960 (4-{[4-(Diethylamino)phenyl](2,4-disulfophenyl)methylene}-N,N-diethyl-2,5-cyclohexadien-1-iminium)

3D SDF for HMDB0059960 (4-{[4-(Diethylamino)phenyl](2,4-disulfophenyl)methylene}-N,N-diethyl-2,5-cyclohexadien-1-iminium)

3D-SDF for HMDB0059960 (4-{[4-(Diethylamino)phenyl](2,4-disulfophenyl)methylene}-N,N-diethyl-2,5-cyclohexadien-1-iminium)

PDB for HMDB0059960 (4-{[4-(Diethylamino)phenyl](2,4-disulfophenyl)methylene}-N,N-diethyl-2,5-cyclohexadien-1-iminium)

3D PDB for HMDB0059960 (4-{[4-(Diethylamino)phenyl](2,4-disulfophenyl)methylene}-N,N-diethyl-2,5-cyclohexadien-1-iminium)

SMILES for HMDB0059960 (4-{[4-(Diethylamino)phenyl](2,4-disulfophenyl)methylene}-N,N-diethyl-2,5-cyclohexadien-1-iminium)

INCHI for HMDB0059960 (4-{[4-(Diethylamino)phenyl](2,4-disulfophenyl)methylene}-N,N-diethyl-2,5-cyclohexadien-1-iminium)

Structure for HMDB0059960 (4-{[4-(Diethylamino)phenyl](2,4-disulfophenyl)methylene}-N,N-diethyl-2,5-cyclohexadien-1-iminium)

3D Structure for HMDB0059960 (4-{[4-(Diethylamino)phenyl](2,4-disulfophenyl)methylene}-N,N-diethyl-2,5-cyclohexadien-1-iminium)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra