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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:52:33 UTC

Update Date

2021-09-26 23:06:39 UTC

HMDB ID

HMDB0253437

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Impromidine

Description

Impromidine, also known as SK and F 92676, belongs to the class of organic compounds known as imidazoles. Imidazoles are compounds containing an imidazole ring, which is an aromatic five-member ring with two nitrogen atoms at positions 1 and 3, and three carbon atoms. Based on a literature review a small amount of articles have been published on Impromidine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Impromidine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Impromidine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0253437
     RDKit          3D
Impromidine
 45 46  0  0  0  0  0  0  0  0999 V2000
   -6.3365    2.5470   -0.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7036    1.1297   -0.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8955    0.5392   -0.4431 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8082   -0.7550   -0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4845   -0.9844    0.0984 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7897    0.1301   -0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3520    0.3896    0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4198   -1.0948    0.6145 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9342   -1.2024   -0.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1493    0.0441   -0.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0641    0.2071   -0.7661 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2312   -0.5797   -0.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1402   -1.9338   -0.1142 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3607   -0.0211   -0.6417 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6915   -0.4184   -0.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0162   -1.0295    0.8353 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5034   -1.3900    0.9174 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2611   -0.1106    0.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6316    0.6966    1.8287 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2860    1.7502    1.3175 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3316    1.6206   -0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6945    0.4692   -0.3348 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2248    3.1919   -0.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7305    2.6213   -1.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6874    2.9500    0.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8078    1.0207   -0.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6218   -1.4635   -0.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1934    1.1107    1.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8865    0.8404   -0.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2765   -1.2185   -1.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4399   -2.1418   -0.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8046    0.9463   -0.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9322   -0.0705    1.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1435    0.9583   -1.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0649   -2.0856    0.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1411   -2.7564   -0.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433    0.4980   -0.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9753   -1.1000   -1.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4659   -1.9903    0.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8040   -0.3051    1.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7292   -1.8152    1.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8192   -2.0954    0.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4185    0.4985    2.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7894    2.3075   -0.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5723    0.0952   -1.3095 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
  6  2  2  0
 22 18  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  4 27  1  0
  7 28  1  0
  7 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 13 35  1  0
 13 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
 17 41  1  0
 17 42  1  0
 19 43  1  0
 21 44  1  0
 22 45  1  0
M  END


  Mrv1652309112113522D          

 22 23  0  0  0  0            999 V2000
    5.9066   -3.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2935   -3.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3797   -4.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6260   -4.9587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0740   -4.3456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4865   -3.6312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0942   -5.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8086   -4.6232    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.5231   -5.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2376   -4.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9521   -5.0357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6665   -4.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3810   -5.0357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0955   -4.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8099   -5.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5244   -4.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2389   -5.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9926   -4.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5446   -5.3132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1321   -6.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3251   -5.8562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6665   -3.7982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  4  0  0  0
 14 15  1  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
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 17 21  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253437

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C(CSCCNC(N)=NCCCC2=CN=CN2)N=CN1

> <INCHI_IDENTIFIER>
InChI=1S/C14H23N7S/c1-11-13(21-10-19-11)8-22-6-5-18-14(15)17-4-2-3-12-7-16-9-20-12/h7,9-10H,2-6,8H2,1H3,(H,16,20)(H,19,21)(H3,15,17,18)

> <INCHI_KEY>
MURRAGMMNAYLNA-UHFFFAOYSA-N

> <FORMULA>
C14H23N7S

> <MOLECULAR_WEIGHT>
321.45

> <EXACT_MASS>
321.173564943

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
36.36294696289974

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N''-[3-(1H-imidazol-5-yl)propyl]-N-(2-{[(5-methyl-1H-imidazol-4-yl)methyl]sulfanyl}ethyl)guanidine

> <ALOGPS_LOGP>
0.97

> <JCHEM_LOGP>
-0.5436675643586382

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA>
13.814949364021885

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.196134372710798

> <JCHEM_PKA_STRONGEST_BASIC>
11.88117315509364

> <JCHEM_POLAR_SURFACE_AREA>
107.77

> <JCHEM_REFRACTIVITY>
91.5385

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N''-[3-(3H-imidazol-4-yl)propyl]-N-(2-{[(5-methyl-1H-imidazol-4-yl)methyl]sulfanyl}ethyl)guanidine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253437
     RDKit          3D
Impromidine
 45 46  0  0  0  0  0  0  0  0999 V2000
   -6.3365    2.5470   -0.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7036    1.1297   -0.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8955    0.5392   -0.4431 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8082   -0.7550   -0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4845   -0.9844    0.0984 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7897    0.1301   -0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3520    0.3896    0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4198   -1.0948    0.6145 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9342   -1.2024   -0.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1493    0.0441   -0.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0641    0.2071   -0.7661 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2312   -0.5797   -0.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1402   -1.9338   -0.1142 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3607   -0.0211   -0.6417 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6915   -0.4184   -0.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0162   -1.0295    0.8353 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5034   -1.3900    0.9174 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2611   -0.1106    0.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6316    0.6966    1.8287 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2860    1.7502    1.3175 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3316    1.6206   -0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6945    0.4692   -0.3348 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2248    3.1919   -0.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7305    2.6213   -1.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6874    2.9500    0.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8078    1.0207   -0.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6218   -1.4635   -0.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1934    1.1107    1.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8865    0.8404   -0.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2765   -1.2185   -1.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4399   -2.1418   -0.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8046    0.9463   -0.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9322   -0.0705    1.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1435    0.9583   -1.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0649   -2.0856    0.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1411   -2.7564   -0.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433    0.4980   -0.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9753   -1.1000   -1.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4659   -1.9903    0.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8040   -0.3051    1.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7292   -1.8152    1.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8192   -2.0954    0.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4185    0.4985    2.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7894    2.3075   -0.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5723    0.0952   -1.3095 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
  6  2  2  0
 22 18  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  4 27  1  0
  7 28  1  0
  7 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 13 35  1  0
 13 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
 17 41  1  0
 17 42  1  0
 19 43  1  0
 21 44  1  0
 22 45  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      11.026  -6.068   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.881  -7.098   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.042  -8.630   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       8.635  -9.256   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       7.605  -8.112   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       8.375  -6.778   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      11.376  -9.400   0.000  0.00  0.00           C+0
HETATM    8  S   UNK     0      12.709  -8.630   0.000  0.00  0.00           S+0
HETATM    9  C   UNK     0      14.043  -9.400   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.377  -8.630   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      16.711  -9.400   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      18.044  -8.630   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      19.378  -9.400   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      20.712  -8.630   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      22.045  -9.400   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      23.379  -8.630   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      24.713  -9.400   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      26.119  -8.774   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      27.150  -9.918   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      26.380 -11.252   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      24.874 -10.932   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0      18.044  -7.090   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4    7                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    2                                                       
CONECT    7    3    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   22                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   21                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   17                                                       
CONECT   22   12                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   46    0
END

COMPND    HMDB0253437
HETATM    1  C1  UNL     1      -6.337   2.547  -0.653  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.704   1.130  -0.390  1.00  0.00           C  
HETATM    3  N1  UNL     1      -7.895   0.539  -0.443  1.00  0.00           N  
HETATM    4  C3  UNL     1      -7.808  -0.755  -0.151  1.00  0.00           C  
HETATM    5  N2  UNL     1      -6.484  -0.984   0.098  1.00  0.00           N  
HETATM    6  C4  UNL     1      -5.790   0.130  -0.034  1.00  0.00           C  
HETATM    7  C5  UNL     1      -4.352   0.390   0.181  1.00  0.00           C  
HETATM    8  S1  UNL     1      -3.420  -1.095   0.614  1.00  0.00           S  
HETATM    9  C6  UNL     1      -1.934  -1.202  -0.480  1.00  0.00           C  
HETATM   10  C7  UNL     1      -1.149   0.044  -0.096  1.00  0.00           C  
HETATM   11  N3  UNL     1       0.064   0.207  -0.766  1.00  0.00           N  
HETATM   12  C8  UNL     1       1.231  -0.580  -0.515  1.00  0.00           C  
HETATM   13  N4  UNL     1       1.140  -1.934  -0.114  1.00  0.00           N  
HETATM   14  N5  UNL     1       2.361  -0.021  -0.642  1.00  0.00           N  
HETATM   15  C9  UNL     1       3.691  -0.418  -0.495  1.00  0.00           C  
HETATM   16  C10 UNL     1       4.016  -1.029   0.835  1.00  0.00           C  
HETATM   17  C11 UNL     1       5.503  -1.390   0.917  1.00  0.00           C  
HETATM   18  C12 UNL     1       6.261  -0.111   0.769  1.00  0.00           C  
HETATM   19  C13 UNL     1       6.632   0.697   1.829  1.00  0.00           C  
HETATM   20  N6  UNL     1       7.286   1.750   1.318  1.00  0.00           N  
HETATM   21  C14 UNL     1       7.332   1.621  -0.025  1.00  0.00           C  
HETATM   22  N7  UNL     1       6.695   0.469  -0.335  1.00  0.00           N  
HETATM   23  H1  UNL     1      -7.225   3.192  -0.768  1.00  0.00           H  
HETATM   24  H2  UNL     1      -5.731   2.621  -1.568  1.00  0.00           H  
HETATM   25  H3  UNL     1      -5.687   2.950   0.166  1.00  0.00           H  
HETATM   26  H4  UNL     1      -8.808   1.021  -0.682  1.00  0.00           H  
HETATM   27  H5  UNL     1      -8.622  -1.463  -0.120  1.00  0.00           H  
HETATM   28  H6  UNL     1      -4.193   1.111   1.037  1.00  0.00           H  
HETATM   29  H7  UNL     1      -3.886   0.840  -0.746  1.00  0.00           H  
HETATM   30  H8  UNL     1      -2.276  -1.218  -1.512  1.00  0.00           H  
HETATM   31  H9  UNL     1      -1.440  -2.142  -0.234  1.00  0.00           H  
HETATM   32  H10 UNL     1      -1.805   0.946  -0.147  1.00  0.00           H  
HETATM   33  H11 UNL     1      -0.932  -0.070   1.016  1.00  0.00           H  
HETATM   34  H12 UNL     1       0.143   0.958  -1.502  1.00  0.00           H  
HETATM   35  H13 UNL     1       1.065  -2.086   0.943  1.00  0.00           H  
HETATM   36  H14 UNL     1       1.141  -2.756  -0.739  1.00  0.00           H  
HETATM   37  H15 UNL     1       4.343   0.498  -0.655  1.00  0.00           H  
HETATM   38  H16 UNL     1       3.975  -1.100  -1.339  1.00  0.00           H  
HETATM   39  H17 UNL     1       3.466  -1.990   0.964  1.00  0.00           H  
HETATM   40  H18 UNL     1       3.804  -0.305   1.643  1.00  0.00           H  
HETATM   41  H19 UNL     1       5.729  -1.815   1.930  1.00  0.00           H  
HETATM   42  H20 UNL     1       5.819  -2.095   0.158  1.00  0.00           H  
HETATM   43  H21 UNL     1       6.419   0.498   2.881  1.00  0.00           H  
HETATM   44  H22 UNL     1       7.789   2.308  -0.743  1.00  0.00           H  
HETATM   45  H23 UNL     1       6.572   0.095  -1.310  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3    6    6
CONECT    3    4   26
CONECT    4    5    5   27
CONECT    5    6
CONECT    6    7
CONECT    7    8   28   29
CONECT    8    9
CONECT    9   10   30   31
CONECT   10   11   32   33
CONECT   11   12   34
CONECT   12   13   14   14
CONECT   13   35   36
CONECT   14   15
CONECT   15   16   37   38
CONECT   16   17   39   40
CONECT   17   18   41   42
CONECT   18   19   19   22
CONECT   19   20   43
CONECT   20   21   21
CONECT   21   22   44
CONECT   22   45
END

HMDB0253437
     RDKit          3D
Impromidine
 45 46  0  0  0  0  0  0  0  0999 V2000
   -6.3365    2.5470   -0.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7036    1.1297   -0.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8955    0.5392   -0.4431 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8082   -0.7550   -0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4845   -0.9844    0.0984 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7897    0.1301   -0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3520    0.3896    0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4198   -1.0948    0.6145 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9342   -1.2024   -0.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1493    0.0441   -0.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0641    0.2071   -0.7661 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2312   -0.5797   -0.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1402   -1.9338   -0.1142 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3607   -0.0211   -0.6417 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6915   -0.4184   -0.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0162   -1.0295    0.8353 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5034   -1.3900    0.9174 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2611   -0.1106    0.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6316    0.6966    1.8287 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2860    1.7502    1.3175 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3316    1.6206   -0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6945    0.4692   -0.3348 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2248    3.1919   -0.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7305    2.6213   -1.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6874    2.9500    0.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8078    1.0207   -0.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6218   -1.4635   -0.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1934    1.1107    1.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8865    0.8404   -0.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2765   -1.2185   -1.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4399   -2.1418   -0.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8046    0.9463   -0.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9322   -0.0705    1.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1435    0.9583   -1.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0649   -2.0856    0.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1411   -2.7564   -0.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433    0.4980   -0.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9753   -1.1000   -1.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4659   -1.9903    0.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8040   -0.3051    1.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7292   -1.8152    1.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8192   -2.0954    0.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4185    0.4985    2.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7894    2.3075   -0.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5723    0.0952   -1.3095 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
  6  2  2  0
 22 18  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  4 27  1  0
  7 28  1  0
  7 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 13 35  1  0
 13 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
 17 41  1  0
 17 42  1  0
 19 43  1  0
 21 44  1  0
 22 45  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Hydrochloride, impromidine	MeSH
Impromidine hydrochloride	MeSH
Impromidine oxalate (1:2)	MeSH
Impromidine trihydrochloride	MeSH
SK And F 92676	MeSH
SK And F-92676	MeSH
SK And F92676	MeSH
Trihydrochloride, impromidine	MeSH

Chemical Formula

C₁₄H₂₃N₇S

Average Molecular Weight

321.45

Monoisotopic Molecular Weight

321.173564943

IUPAC Name

N''-[3-(1H-imidazol-5-yl)propyl]-N-(2-{[(5-methyl-1H-imidazol-4-yl)methyl]sulfanyl}ethyl)guanidine

Traditional Name

N''-[3-(3H-imidazol-4-yl)propyl]-N-(2-{[(5-methyl-1H-imidazol-4-yl)methyl]sulfanyl}ethyl)guanidine

CAS Registry Number

Not Available

SMILES

CC1=C(CSCCNC(N)=NCCCC2=CN=CN2)N=CN1

InChI Identifier

InChI=1S/C14H23N7S/c1-11-13(21-10-19-11)8-22-6-5-18-14(15)17-4-2-3-12-7-16-9-20-12/h7,9-10H,2-6,8H2,1H3,(H,16,20)(H,19,21)(H3,15,17,18)

InChI Key

MURRAGMMNAYLNA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as imidazoles. Imidazoles are compounds containing an imidazole ring, which is an aromatic five-member ring with two nitrogen atoms at positions 1 and 3, and three carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Imidazoles

Direct Parent

Imidazoles

Alternative Parents

Substituents

Imidazole
Heteroaromatic compound
Guanidine
Thioether
Carboximidamide
Sulfenyl compound
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Dialkylthioether
Azacycle
Organopnictogen compound
Organonitrogen compound
Organosulfur compound
Organic nitrogen compound
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

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
logP	0.97	ALOGPS
logP	-0.54	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	13.2	ChemAxon
pKa (Strongest Basic)	11.88	ChemAxon
Physiological Charge	3	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	107.77 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	91.54 m³·mol⁻¹	ChemAxon
Polarizability	36.36 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	169.92	30932474
DeepCCS	[M-H]-	167.562	30932474
DeepCCS	[M-2H]-	200.448	30932474
DeepCCS	[M+Na]+	176.013	30932474
AllCCS	[M+H]+	176.7	32859911
AllCCS	[M+H-H2O]+	173.6	32859911
AllCCS	[M+NH4]+	179.6	32859911
AllCCS	[M+Na]+	180.4	32859911
AllCCS	[M-H]-	175.0	32859911
AllCCS	[M+Na-2H]-	175.4	32859911
AllCCS	[M+HCOO]-	176.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Impromidine	CC1=C(CSCCNC(N)=NCCCC2=CN=CN2)N=CN1	3679.0	Standard polar	33892256
Impromidine	CC1=C(CSCCNC(N)=NCCCC2=CN=CN2)N=CN1	3030.5	Standard non polar	33892256
Impromidine	CC1=C(CSCCNC(N)=NCCCC2=CN=CN2)N=CN1	3647.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Impromidine,1TMS,isomer #1	CC1=C(CSCCNC(=NCCCC2=CN=C[NH]2)N[Si](C)(C)C)N=C[NH]1	3382.2	Semi standard non polar	33892256
Impromidine,1TMS,isomer #1	CC1=C(CSCCNC(=NCCCC2=CN=C[NH]2)N[Si](C)(C)C)N=C[NH]1	2839.9	Standard non polar	33892256
Impromidine,1TMS,isomer #1	CC1=C(CSCCNC(=NCCCC2=CN=C[NH]2)N[Si](C)(C)C)N=C[NH]1	4967.7	Standard polar	33892256
Impromidine,1TMS,isomer #2	CC1=C(CSCCN(C(N)=NCCCC2=CN=C[NH]2)[Si](C)(C)C)N=C[NH]1	3334.0	Semi standard non polar	33892256
Impromidine,1TMS,isomer #2	CC1=C(CSCCN(C(N)=NCCCC2=CN=C[NH]2)[Si](C)(C)C)N=C[NH]1	2905.7	Standard non polar	33892256
Impromidine,1TMS,isomer #2	CC1=C(CSCCN(C(N)=NCCCC2=CN=C[NH]2)[Si](C)(C)C)N=C[NH]1	5082.7	Standard polar	33892256
Impromidine,1TMS,isomer #3	CC1=C(CSCCNC(N)=NCCCC2=CN=CN2[Si](C)(C)C)N=C[NH]1	3446.0	Semi standard non polar	33892256
Impromidine,1TMS,isomer #3	CC1=C(CSCCNC(N)=NCCCC2=CN=CN2[Si](C)(C)C)N=C[NH]1	2830.6	Standard non polar	33892256
Impromidine,1TMS,isomer #3	CC1=C(CSCCNC(N)=NCCCC2=CN=CN2[Si](C)(C)C)N=C[NH]1	5237.4	Standard polar	33892256
Impromidine,1TMS,isomer #4	CC1=C(CSCCNC(N)=NCCCC2=CN=C[NH]2)N=CN1[Si](C)(C)C	3416.5	Semi standard non polar	33892256
Impromidine,1TMS,isomer #4	CC1=C(CSCCNC(N)=NCCCC2=CN=C[NH]2)N=CN1[Si](C)(C)C	2886.0	Standard non polar	33892256
Impromidine,1TMS,isomer #4	CC1=C(CSCCNC(N)=NCCCC2=CN=C[NH]2)N=CN1[Si](C)(C)C	5256.2	Standard polar	33892256
Impromidine,2TMS,isomer #1	CC1=C(CSCCNC(=NCCCC2=CN=C[NH]2)N[Si](C)(C)C)N=CN1[Si](C)(C)C	3492.6	Semi standard non polar	33892256
Impromidine,2TMS,isomer #1	CC1=C(CSCCNC(=NCCCC2=CN=C[NH]2)N[Si](C)(C)C)N=CN1[Si](C)(C)C	2897.9	Standard non polar	33892256
Impromidine,2TMS,isomer #1	CC1=C(CSCCNC(=NCCCC2=CN=C[NH]2)N[Si](C)(C)C)N=CN1[Si](C)(C)C	4826.0	Standard polar	33892256
Impromidine,2TMS,isomer #2	CC1=C(CSCCN(C(=NCCCC2=CN=C[NH]2)N[Si](C)(C)C)[Si](C)(C)C)N=C[NH]1	3384.3	Semi standard non polar	33892256
Impromidine,2TMS,isomer #2	CC1=C(CSCCN(C(=NCCCC2=CN=C[NH]2)N[Si](C)(C)C)[Si](C)(C)C)N=C[NH]1	2938.6	Standard non polar	33892256
Impromidine,2TMS,isomer #2	CC1=C(CSCCN(C(=NCCCC2=CN=C[NH]2)N[Si](C)(C)C)[Si](C)(C)C)N=C[NH]1	4610.4	Standard polar	33892256
Impromidine,2TMS,isomer #3	CC1=C(CSCCNC(=NCCCC2=CN=CN2[Si](C)(C)C)N[Si](C)(C)C)N=C[NH]1	3508.4	Semi standard non polar	33892256
Impromidine,2TMS,isomer #3	CC1=C(CSCCNC(=NCCCC2=CN=CN2[Si](C)(C)C)N[Si](C)(C)C)N=C[NH]1	2820.4	Standard non polar	33892256
Impromidine,2TMS,isomer #3	CC1=C(CSCCNC(=NCCCC2=CN=CN2[Si](C)(C)C)N[Si](C)(C)C)N=C[NH]1	4825.6	Standard polar	33892256
Impromidine,2TMS,isomer #4	CC1=C(CSCCNC(=NCCCC2=CN=C[NH]2)N([Si](C)(C)C)[Si](C)(C)C)N=C[NH]1	3413.0	Semi standard non polar	33892256
Impromidine,2TMS,isomer #4	CC1=C(CSCCNC(=NCCCC2=CN=C[NH]2)N([Si](C)(C)C)[Si](C)(C)C)N=C[NH]1	2953.8	Standard non polar	33892256
Impromidine,2TMS,isomer #4	CC1=C(CSCCNC(=NCCCC2=CN=C[NH]2)N([Si](C)(C)C)[Si](C)(C)C)N=C[NH]1	4608.5	Standard polar	33892256
Impromidine,2TMS,isomer #5	CC1=C(CSCCN(C(N)=NCCCC2=CN=C[NH]2)[Si](C)(C)C)N=CN1[Si](C)(C)C	3391.9	Semi standard non polar	33892256
Impromidine,2TMS,isomer #5	CC1=C(CSCCN(C(N)=NCCCC2=CN=C[NH]2)[Si](C)(C)C)N=CN1[Si](C)(C)C	2973.9	Standard non polar	33892256
Impromidine,2TMS,isomer #5	CC1=C(CSCCN(C(N)=NCCCC2=CN=C[NH]2)[Si](C)(C)C)N=CN1[Si](C)(C)C	5026.4	Standard polar	33892256
Impromidine,2TMS,isomer #6	CC1=C(CSCCN(C(N)=NCCCC2=CN=CN2[Si](C)(C)C)[Si](C)(C)C)N=C[NH]1	3395.6	Semi standard non polar	33892256
Impromidine,2TMS,isomer #6	CC1=C(CSCCN(C(N)=NCCCC2=CN=CN2[Si](C)(C)C)[Si](C)(C)C)N=C[NH]1	2929.9	Standard non polar	33892256
Impromidine,2TMS,isomer #6	CC1=C(CSCCN(C(N)=NCCCC2=CN=CN2[Si](C)(C)C)[Si](C)(C)C)N=C[NH]1	4996.1	Standard polar	33892256
Impromidine,2TMS,isomer #7	CC1=C(CSCCNC(N)=NCCCC2=CN=CN2[Si](C)(C)C)N=CN1[Si](C)(C)C	3451.7	Semi standard non polar	33892256
Impromidine,2TMS,isomer #7	CC1=C(CSCCNC(N)=NCCCC2=CN=CN2[Si](C)(C)C)N=CN1[Si](C)(C)C	2923.3	Standard non polar	33892256
Impromidine,2TMS,isomer #7	CC1=C(CSCCNC(N)=NCCCC2=CN=CN2[Si](C)(C)C)N=CN1[Si](C)(C)C	5111.2	Standard polar	33892256
Impromidine,3TMS,isomer #1	CC1=C(CSCCN(C(=NCCCC2=CN=C[NH]2)N[Si](C)(C)C)[Si](C)(C)C)N=CN1[Si](C)(C)C	3449.8	Semi standard non polar	33892256
Impromidine,3TMS,isomer #1	CC1=C(CSCCN(C(=NCCCC2=CN=C[NH]2)N[Si](C)(C)C)[Si](C)(C)C)N=CN1[Si](C)(C)C	2994.9	Standard non polar	33892256
Impromidine,3TMS,isomer #1	CC1=C(CSCCN(C(=NCCCC2=CN=C[NH]2)N[Si](C)(C)C)[Si](C)(C)C)N=CN1[Si](C)(C)C	4430.7	Standard polar	33892256
Impromidine,3TMS,isomer #2	CC1=C(CSCCNC(=NCCCC2=CN=CN2[Si](C)(C)C)N[Si](C)(C)C)N=CN1[Si](C)(C)C	3524.5	Semi standard non polar	33892256
Impromidine,3TMS,isomer #2	CC1=C(CSCCNC(=NCCCC2=CN=CN2[Si](C)(C)C)N[Si](C)(C)C)N=CN1[Si](C)(C)C	2913.2	Standard non polar	33892256
Impromidine,3TMS,isomer #2	CC1=C(CSCCNC(=NCCCC2=CN=CN2[Si](C)(C)C)N[Si](C)(C)C)N=CN1[Si](C)(C)C	4665.1	Standard polar	33892256
Impromidine,3TMS,isomer #3	CC1=C(CSCCNC(=NCCCC2=CN=C[NH]2)N([Si](C)(C)C)[Si](C)(C)C)N=CN1[Si](C)(C)C	3460.8	Semi standard non polar	33892256
Impromidine,3TMS,isomer #3	CC1=C(CSCCNC(=NCCCC2=CN=C[NH]2)N([Si](C)(C)C)[Si](C)(C)C)N=CN1[Si](C)(C)C	3011.5	Standard non polar	33892256
Impromidine,3TMS,isomer #3	CC1=C(CSCCNC(=NCCCC2=CN=C[NH]2)N([Si](C)(C)C)[Si](C)(C)C)N=CN1[Si](C)(C)C	4426.6	Standard polar	33892256
Impromidine,3TMS,isomer #4	CC1=C(CSCCN(C(=NCCCC2=CN=CN2[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)N=C[NH]1	3436.8	Semi standard non polar	33892256
Impromidine,3TMS,isomer #4	CC1=C(CSCCN(C(=NCCCC2=CN=CN2[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)N=C[NH]1	2910.9	Standard non polar	33892256
Impromidine,3TMS,isomer #4	CC1=C(CSCCN(C(=NCCCC2=CN=CN2[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)N=C[NH]1	4420.6	Standard polar	33892256
Impromidine,3TMS,isomer #5	CC1=C(CSCCN(C(=NCCCC2=CN=C[NH]2)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N=C[NH]1	3368.3	Semi standard non polar	33892256
Impromidine,3TMS,isomer #5	CC1=C(CSCCN(C(=NCCCC2=CN=C[NH]2)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N=C[NH]1	3023.7	Standard non polar	33892256
Impromidine,3TMS,isomer #5	CC1=C(CSCCN(C(=NCCCC2=CN=C[NH]2)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N=C[NH]1	4172.3	Standard polar	33892256
Impromidine,3TMS,isomer #6	CC1=C(CSCCNC(=NCCCC2=CN=CN2[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N=C[NH]1	3449.9	Semi standard non polar	33892256
Impromidine,3TMS,isomer #6	CC1=C(CSCCNC(=NCCCC2=CN=CN2[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N=C[NH]1	2931.5	Standard non polar	33892256
Impromidine,3TMS,isomer #6	CC1=C(CSCCNC(=NCCCC2=CN=CN2[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N=C[NH]1	4417.5	Standard polar	33892256
Impromidine,3TMS,isomer #7	CC1=C(CSCCN(C(N)=NCCCC2=CN=CN2[Si](C)(C)C)[Si](C)(C)C)N=CN1[Si](C)(C)C	3399.2	Semi standard non polar	33892256
Impromidine,3TMS,isomer #7	CC1=C(CSCCN(C(N)=NCCCC2=CN=CN2[Si](C)(C)C)[Si](C)(C)C)N=CN1[Si](C)(C)C	3029.3	Standard non polar	33892256
Impromidine,3TMS,isomer #7	CC1=C(CSCCN(C(N)=NCCCC2=CN=CN2[Si](C)(C)C)[Si](C)(C)C)N=CN1[Si](C)(C)C	4885.5	Standard polar	33892256
Impromidine,4TMS,isomer #1	CC1=C(CSCCN(C(=NCCCC2=CN=CN2[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)N=CN1[Si](C)(C)C	3469.6	Semi standard non polar	33892256
Impromidine,4TMS,isomer #1	CC1=C(CSCCN(C(=NCCCC2=CN=CN2[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)N=CN1[Si](C)(C)C	2998.3	Standard non polar	33892256
Impromidine,4TMS,isomer #1	CC1=C(CSCCN(C(=NCCCC2=CN=CN2[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)N=CN1[Si](C)(C)C	4262.4	Standard polar	33892256
Impromidine,4TMS,isomer #2	CC1=C(CSCCN(C(=NCCCC2=CN=C[NH]2)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N=CN1[Si](C)(C)C	3410.5	Semi standard non polar	33892256
Impromidine,4TMS,isomer #2	CC1=C(CSCCN(C(=NCCCC2=CN=C[NH]2)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N=CN1[Si](C)(C)C	3086.0	Standard non polar	33892256
Impromidine,4TMS,isomer #2	CC1=C(CSCCN(C(=NCCCC2=CN=C[NH]2)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N=CN1[Si](C)(C)C	4007.5	Standard polar	33892256
Impromidine,4TMS,isomer #3	CC1=C(CSCCNC(=NCCCC2=CN=CN2[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N=CN1[Si](C)(C)C	3476.9	Semi standard non polar	33892256
Impromidine,4TMS,isomer #3	CC1=C(CSCCNC(=NCCCC2=CN=CN2[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N=CN1[Si](C)(C)C	3028.1	Standard non polar	33892256
Impromidine,4TMS,isomer #3	CC1=C(CSCCNC(=NCCCC2=CN=CN2[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N=CN1[Si](C)(C)C	4264.3	Standard polar	33892256
Impromidine,4TMS,isomer #4	CC1=C(CSCCN(C(=NCCCC2=CN=CN2[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N=C[NH]1	3405.8	Semi standard non polar	33892256
Impromidine,4TMS,isomer #4	CC1=C(CSCCN(C(=NCCCC2=CN=CN2[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N=C[NH]1	3025.3	Standard non polar	33892256
Impromidine,4TMS,isomer #4	CC1=C(CSCCN(C(=NCCCC2=CN=CN2[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N=C[NH]1	3995.0	Standard polar	33892256
Impromidine,5TMS,isomer #1	CC1=C(CSCCN(C(=NCCCC2=CN=CN2[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N=CN1[Si](C)(C)C	3469.3	Semi standard non polar	33892256
Impromidine,5TMS,isomer #1	CC1=C(CSCCN(C(=NCCCC2=CN=CN2[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N=CN1[Si](C)(C)C	3121.8	Standard non polar	33892256
Impromidine,5TMS,isomer #1	CC1=C(CSCCN(C(=NCCCC2=CN=CN2[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N=CN1[Si](C)(C)C	3873.8	Standard polar	33892256
Impromidine,1TBDMS,isomer #1	CC1=C(CSCCNC(=NCCCC2=CN=C[NH]2)N[Si](C)(C)C(C)(C)C)N=C[NH]1	3563.9	Semi standard non polar	33892256
Impromidine,1TBDMS,isomer #1	CC1=C(CSCCNC(=NCCCC2=CN=C[NH]2)N[Si](C)(C)C(C)(C)C)N=C[NH]1	3037.1	Standard non polar	33892256
Impromidine,1TBDMS,isomer #1	CC1=C(CSCCNC(=NCCCC2=CN=C[NH]2)N[Si](C)(C)C(C)(C)C)N=C[NH]1	4890.2	Standard polar	33892256
Impromidine,1TBDMS,isomer #2	CC1=C(CSCCN(C(N)=NCCCC2=CN=C[NH]2)[Si](C)(C)C(C)(C)C)N=C[NH]1	3479.2	Semi standard non polar	33892256
Impromidine,1TBDMS,isomer #2	CC1=C(CSCCN(C(N)=NCCCC2=CN=C[NH]2)[Si](C)(C)C(C)(C)C)N=C[NH]1	3077.8	Standard non polar	33892256
Impromidine,1TBDMS,isomer #2	CC1=C(CSCCN(C(N)=NCCCC2=CN=C[NH]2)[Si](C)(C)C(C)(C)C)N=C[NH]1	5108.5	Standard polar	33892256
Impromidine,1TBDMS,isomer #3	CC1=C(CSCCNC(N)=NCCCC2=CN=CN2[Si](C)(C)C(C)(C)C)N=C[NH]1	3620.5	Semi standard non polar	33892256
Impromidine,1TBDMS,isomer #3	CC1=C(CSCCNC(N)=NCCCC2=CN=CN2[Si](C)(C)C(C)(C)C)N=C[NH]1	3010.6	Standard non polar	33892256
Impromidine,1TBDMS,isomer #3	CC1=C(CSCCNC(N)=NCCCC2=CN=CN2[Si](C)(C)C(C)(C)C)N=C[NH]1	5276.4	Standard polar	33892256
Impromidine,1TBDMS,isomer #4	CC1=C(CSCCNC(N)=NCCCC2=CN=C[NH]2)N=CN1[Si](C)(C)C(C)(C)C	3582.7	Semi standard non polar	33892256
Impromidine,1TBDMS,isomer #4	CC1=C(CSCCNC(N)=NCCCC2=CN=C[NH]2)N=CN1[Si](C)(C)C(C)(C)C	3061.3	Standard non polar	33892256
Impromidine,1TBDMS,isomer #4	CC1=C(CSCCNC(N)=NCCCC2=CN=C[NH]2)N=CN1[Si](C)(C)C(C)(C)C	5297.6	Standard polar	33892256
Impromidine,2TBDMS,isomer #1	CC1=C(CSCCNC(=NCCCC2=CN=C[NH]2)N[Si](C)(C)C(C)(C)C)N=CN1[Si](C)(C)C(C)(C)C	3831.7	Semi standard non polar	33892256
Impromidine,2TBDMS,isomer #1	CC1=C(CSCCNC(=NCCCC2=CN=C[NH]2)N[Si](C)(C)C(C)(C)C)N=CN1[Si](C)(C)C(C)(C)C	3249.5	Standard non polar	33892256
Impromidine,2TBDMS,isomer #1	CC1=C(CSCCNC(=NCCCC2=CN=C[NH]2)N[Si](C)(C)C(C)(C)C)N=CN1[Si](C)(C)C(C)(C)C	4756.9	Standard polar	33892256
Impromidine,2TBDMS,isomer #2	CC1=C(CSCCN(C(=NCCCC2=CN=C[NH]2)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C[NH]1	3723.9	Semi standard non polar	33892256
Impromidine,2TBDMS,isomer #2	CC1=C(CSCCN(C(=NCCCC2=CN=C[NH]2)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C[NH]1	3264.6	Standard non polar	33892256
Impromidine,2TBDMS,isomer #2	CC1=C(CSCCN(C(=NCCCC2=CN=C[NH]2)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C[NH]1	4541.8	Standard polar	33892256
Impromidine,2TBDMS,isomer #3	CC1=C(CSCCNC(=NCCCC2=CN=CN2[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)N=C[NH]1	3847.4	Semi standard non polar	33892256
Impromidine,2TBDMS,isomer #3	CC1=C(CSCCNC(=NCCCC2=CN=CN2[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)N=C[NH]1	3181.9	Standard non polar	33892256
Impromidine,2TBDMS,isomer #3	CC1=C(CSCCNC(=NCCCC2=CN=CN2[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)N=C[NH]1	4752.1	Standard polar	33892256
Impromidine,2TBDMS,isomer #4	CC1=C(CSCCNC(=NCCCC2=CN=C[NH]2)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C[NH]1	3705.9	Semi standard non polar	33892256
Impromidine,2TBDMS,isomer #4	CC1=C(CSCCNC(=NCCCC2=CN=C[NH]2)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C[NH]1	3289.5	Standard non polar	33892256
Impromidine,2TBDMS,isomer #4	CC1=C(CSCCNC(=NCCCC2=CN=C[NH]2)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C[NH]1	4552.7	Standard polar	33892256
Impromidine,2TBDMS,isomer #5	CC1=C(CSCCN(C(N)=NCCCC2=CN=C[NH]2)[Si](C)(C)C(C)(C)C)N=CN1[Si](C)(C)C(C)(C)C	3731.0	Semi standard non polar	33892256
Impromidine,2TBDMS,isomer #5	CC1=C(CSCCN(C(N)=NCCCC2=CN=C[NH]2)[Si](C)(C)C(C)(C)C)N=CN1[Si](C)(C)C(C)(C)C	3298.5	Standard non polar	33892256
Impromidine,2TBDMS,isomer #5	CC1=C(CSCCN(C(N)=NCCCC2=CN=C[NH]2)[Si](C)(C)C(C)(C)C)N=CN1[Si](C)(C)C(C)(C)C	5047.0	Standard polar	33892256
Impromidine,2TBDMS,isomer #6	CC1=C(CSCCN(C(N)=NCCCC2=CN=CN2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C[NH]1	3746.8	Semi standard non polar	33892256
Impromidine,2TBDMS,isomer #6	CC1=C(CSCCN(C(N)=NCCCC2=CN=CN2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C[NH]1	3261.8	Standard non polar	33892256
Impromidine,2TBDMS,isomer #6	CC1=C(CSCCN(C(N)=NCCCC2=CN=CN2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C[NH]1	5017.8	Standard polar	33892256
Impromidine,2TBDMS,isomer #7	CC1=C(CSCCNC(N)=NCCCC2=CN=CN2[Si](C)(C)C(C)(C)C)N=CN1[Si](C)(C)C(C)(C)C	3805.1	Semi standard non polar	33892256
Impromidine,2TBDMS,isomer #7	CC1=C(CSCCNC(N)=NCCCC2=CN=CN2[Si](C)(C)C(C)(C)C)N=CN1[Si](C)(C)C(C)(C)C	3286.7	Standard non polar	33892256
Impromidine,2TBDMS,isomer #7	CC1=C(CSCCNC(N)=NCCCC2=CN=CN2[Si](C)(C)C(C)(C)C)N=CN1[Si](C)(C)C(C)(C)C	5159.3	Standard polar	33892256
Impromidine,3TBDMS,isomer #1	CC1=C(CSCCN(C(=NCCCC2=CN=C[NH]2)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN1[Si](C)(C)C(C)(C)C	3983.4	Semi standard non polar	33892256
Impromidine,3TBDMS,isomer #1	CC1=C(CSCCN(C(=NCCCC2=CN=C[NH]2)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN1[Si](C)(C)C(C)(C)C	3451.6	Standard non polar	33892256
Impromidine,3TBDMS,isomer #1	CC1=C(CSCCN(C(=NCCCC2=CN=C[NH]2)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN1[Si](C)(C)C(C)(C)C	4400.3	Standard polar	33892256
Impromidine,3TBDMS,isomer #2	CC1=C(CSCCNC(=NCCCC2=CN=CN2[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)N=CN1[Si](C)(C)C(C)(C)C	4051.7	Semi standard non polar	33892256
Impromidine,3TBDMS,isomer #2	CC1=C(CSCCNC(=NCCCC2=CN=CN2[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)N=CN1[Si](C)(C)C(C)(C)C	3442.2	Standard non polar	33892256
Impromidine,3TBDMS,isomer #2	CC1=C(CSCCNC(=NCCCC2=CN=CN2[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)N=CN1[Si](C)(C)C(C)(C)C	4603.6	Standard polar	33892256
Impromidine,3TBDMS,isomer #3	CC1=C(CSCCNC(=NCCCC2=CN=C[NH]2)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN1[Si](C)(C)C(C)(C)C	3970.0	Semi standard non polar	33892256
Impromidine,3TBDMS,isomer #3	CC1=C(CSCCNC(=NCCCC2=CN=C[NH]2)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN1[Si](C)(C)C(C)(C)C	3481.7	Standard non polar	33892256
Impromidine,3TBDMS,isomer #3	CC1=C(CSCCNC(=NCCCC2=CN=C[NH]2)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN1[Si](C)(C)C(C)(C)C	4396.4	Standard polar	33892256
Impromidine,3TBDMS,isomer #4	CC1=C(CSCCN(C(=NCCCC2=CN=CN2[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C[NH]1	3975.3	Semi standard non polar	33892256
Impromidine,3TBDMS,isomer #4	CC1=C(CSCCN(C(=NCCCC2=CN=CN2[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C[NH]1	3398.0	Standard non polar	33892256
Impromidine,3TBDMS,isomer #4	CC1=C(CSCCN(C(=NCCCC2=CN=CN2[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C[NH]1	4384.7	Standard polar	33892256
Impromidine,3TBDMS,isomer #5	CC1=C(CSCCN(C(=NCCCC2=CN=C[NH]2)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C[NH]1	3843.8	Semi standard non polar	33892256
Impromidine,3TBDMS,isomer #5	CC1=C(CSCCN(C(=NCCCC2=CN=C[NH]2)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C[NH]1	3460.2	Standard non polar	33892256
Impromidine,3TBDMS,isomer #5	CC1=C(CSCCN(C(=NCCCC2=CN=C[NH]2)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C[NH]1	4170.3	Standard polar	33892256
Impromidine,3TBDMS,isomer #6	CC1=C(CSCCNC(=NCCCC2=CN=CN2[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C[NH]1	3984.6	Semi standard non polar	33892256
Impromidine,3TBDMS,isomer #6	CC1=C(CSCCNC(=NCCCC2=CN=CN2[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C[NH]1	3431.0	Standard non polar	33892256
Impromidine,3TBDMS,isomer #6	CC1=C(CSCCNC(=NCCCC2=CN=CN2[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C[NH]1	4381.7	Standard polar	33892256
Impromidine,3TBDMS,isomer #7	CC1=C(CSCCN(C(N)=NCCCC2=CN=CN2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN1[Si](C)(C)C(C)(C)C	3957.4	Semi standard non polar	33892256
Impromidine,3TBDMS,isomer #7	CC1=C(CSCCN(C(N)=NCCCC2=CN=CN2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN1[Si](C)(C)C(C)(C)C	3511.9	Standard non polar	33892256
Impromidine,3TBDMS,isomer #7	CC1=C(CSCCN(C(N)=NCCCC2=CN=CN2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN1[Si](C)(C)C(C)(C)C	4943.3	Standard polar	33892256
Impromidine,4TBDMS,isomer #1	CC1=C(CSCCN(C(=NCCCC2=CN=CN2[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN1[Si](C)(C)C(C)(C)C	4195.7	Semi standard non polar	33892256
Impromidine,4TBDMS,isomer #1	CC1=C(CSCCN(C(=NCCCC2=CN=CN2[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN1[Si](C)(C)C(C)(C)C	3619.9	Standard non polar	33892256
Impromidine,4TBDMS,isomer #1	CC1=C(CSCCN(C(=NCCCC2=CN=CN2[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN1[Si](C)(C)C(C)(C)C	4277.1	Standard polar	33892256
Impromidine,4TBDMS,isomer #2	CC1=C(CSCCN(C(=NCCCC2=CN=C[NH]2)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN1[Si](C)(C)C(C)(C)C	4088.9	Semi standard non polar	33892256
Impromidine,4TBDMS,isomer #2	CC1=C(CSCCN(C(=NCCCC2=CN=C[NH]2)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN1[Si](C)(C)C(C)(C)C	3631.0	Standard non polar	33892256
Impromidine,4TBDMS,isomer #2	CC1=C(CSCCN(C(=NCCCC2=CN=C[NH]2)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN1[Si](C)(C)C(C)(C)C	4051.1	Standard polar	33892256
Impromidine,4TBDMS,isomer #3	CC1=C(CSCCNC(=NCCCC2=CN=CN2[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN1[Si](C)(C)C(C)(C)C	4202.5	Semi standard non polar	33892256
Impromidine,4TBDMS,isomer #3	CC1=C(CSCCNC(=NCCCC2=CN=CN2[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN1[Si](C)(C)C(C)(C)C	3656.7	Standard non polar	33892256
Impromidine,4TBDMS,isomer #3	CC1=C(CSCCNC(=NCCCC2=CN=CN2[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN1[Si](C)(C)C(C)(C)C	4270.4	Standard polar	33892256
Impromidine,4TBDMS,isomer #4	CC1=C(CSCCN(C(=NCCCC2=CN=CN2[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C[NH]1	4105.3	Semi standard non polar	33892256
Impromidine,4TBDMS,isomer #4	CC1=C(CSCCN(C(=NCCCC2=CN=CN2[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C[NH]1	3616.0	Standard non polar	33892256
Impromidine,4TBDMS,isomer #4	CC1=C(CSCCN(C(=NCCCC2=CN=CN2[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C[NH]1	4052.3	Standard polar	33892256
Impromidine,5TBDMS,isomer #1	CC1=C(CSCCN(C(=NCCCC2=CN=CN2[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN1[Si](C)(C)C(C)(C)C	4353.1	Semi standard non polar	33892256
Impromidine,5TBDMS,isomer #1	CC1=C(CSCCN(C(=NCCCC2=CN=CN2[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN1[Si](C)(C)C(C)(C)C	3841.1	Standard non polar	33892256
Impromidine,5TBDMS,isomer #1	CC1=C(CSCCN(C(=NCCCC2=CN=CN2[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN1[Si](C)(C)C(C)(C)C	3999.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Impromidine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0005-9620000000-77519f681299f7ea361b	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Impromidine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Impromidine 10V, Positive-QTOF	splash10-00di-0009000000-b76b7ceb9a58d404fb01	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Impromidine 20V, Positive-QTOF	splash10-05fs-2869000000-4a6061c1b9249dba0925	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Impromidine 40V, Positive-QTOF	splash10-0a5a-9730000000-885f512f63ac5425e54f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Impromidine 10V, Negative-QTOF	splash10-00di-0109000000-3120c00619ad59c15f1a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Impromidine 20V, Negative-QTOF	splash10-004i-1890000000-7ed7decd1cc28575c928	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Impromidine 40V, Negative-QTOF	splash10-00di-9500000000-4d4b851828666c9bacdf	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

37757

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Impromidine

METLIN ID

Not Available

PubChem Compound

41376

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Impromidine (HMDB0253437)

MOL for HMDB0253437 (Impromidine)

3D MOL for HMDB0253437 (Impromidine)

3D SDF for HMDB0253437 (Impromidine)

3D-SDF for HMDB0253437 (Impromidine)

PDB for HMDB0253437 (Impromidine)

3D PDB for HMDB0253437 (Impromidine)

SMILES for HMDB0253437 (Impromidine)

INCHI for HMDB0253437 (Impromidine)

Structure for HMDB0253437 (Impromidine)

3D Structure for HMDB0253437 (Impromidine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra