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enzymes (2) Show 2 proteins

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:52 UTC

Update Date

2022-03-07 02:52:01 UTC

HMDB ID

HMDB0015562

Secondary Accession Numbers

HMDB15562

Metabolite Identification

Common Name

Isopropamide

Description

Isopropamide is only found in individuals that have used or taken this drug. It is a long-acting quaternary anticholinergic drug. It is used in the treatment of peptic ulcer and other gastrointestinal disorders marked by hyperacidity and hypermotility.Anticholinergics are a class of medications that inhibit parasympathetic nerve impulses by selectively blocking the binding of the neurotransmitter acetylcholine to its receptor in nerve cells. The nerve fibers of the parasympathetic system are responsible for the involuntary movements of smooth muscles present in the gastrointestinal tract. Inhibition here decreases acidity and motility, aiding in the treatment of gastrointestinal disorders.

Structure

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

1625
  Mrv0541 02231215362D          

 26 27  0  0  0  0            999 V2000
    6.1876    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876    0.7145    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.4896   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7126    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876   -0.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9501    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1731    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9501    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9501   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7751    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2356    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6646   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6646    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2356   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2356    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6646   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6646    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2356   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9501    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9501   -2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3 16  1  0  0  0  0
  4  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 19  1  0  0  0  0
 15 18  2  0  0  0  0
 15 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  2  0  0  0  0
 21 25  2  0  0  0  0
 22 26  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  CHG  1   2   1
M  END

HMDB0015562
     RDKit          3D
Isopropamide
 59 60  0  0  0  0  0  0  0  0999 V2000
   -3.2322   -2.0806    0.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9627   -0.6108    0.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4390   -0.6186    1.8369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1034    0.0111   -0.5224 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.2154   -0.6869   -1.8137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7181    0.0335   -0.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2378   -0.0326   -1.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6852   -0.0237   -0.8683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4987   -0.0743   -2.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9101   -0.1902   -2.0907 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9525   -0.0162   -3.2494 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0350    1.1292   -0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6758    2.2060   -0.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0442    3.3324    0.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7373    3.3252    1.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0938    2.2533    2.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7506    1.1717    1.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0800   -1.2935   -0.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2874   -1.3660    0.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6322   -2.5466    1.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8079   -3.6503    1.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6005   -3.5553    0.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2413   -2.3617   -0.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4859    1.3880   -0.8013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7391    2.1872    0.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7333    1.4775   -1.6454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9784   -2.1876   -0.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2927   -2.6275   -0.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6881   -2.5210    1.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9806   -0.1440    0.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8510    0.2739    2.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8111   -1.4945    2.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2993   -0.6556    2.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6973   -0.0718   -2.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2906   -0.8460   -2.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7564   -1.6736   -1.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5869   -0.6851    0.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5100    1.0375    0.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962   -0.8436   -1.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0473    0.9039   -1.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5785    0.5229   -1.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3423   -1.1093   -2.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9365    2.2574   -1.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5548    4.1730   -0.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044    4.1764    2.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8619    2.2705    3.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2424    0.3444    1.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9819   -0.5133    0.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6006   -2.5932    1.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0803   -4.5777    1.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9456   -4.4110    0.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2680   -2.3843   -0.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6910    1.9246   -1.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8217    2.5130    0.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4866    1.7174    1.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2409    3.1395    0.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5315    0.7899   -1.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5330    1.3803   -2.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1347    2.5067   -1.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  8 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  8 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
  4 24  1  0
 24 25  1  0
 24 26  1  0
 17 12  1  0
 23 18  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  3 33  1  0
  5 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
 10 41  1  0
 10 42  1  0
 13 43  1  0
 14 44  1  0
 15 45  1  0
 16 46  1  0
 17 47  1  0
 19 48  1  0
 20 49  1  0
 21 50  1  0
 22 51  1  0
 23 52  1  0
 24 53  1  0
 25 54  1  0
 25 55  1  0
 25 56  1  0
 26 57  1  0
 26 58  1  0
 26 59  1  0
M  CHG  1   4   1
M  END

1625
  Mrv0541 02231215362D          

 26 27  0  0  0  0            999 V2000
    6.1876    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876    0.7145    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.4896   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7126    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876   -0.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9501    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1731    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9501    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9501   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7751    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2356    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6646   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6646    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2356   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2356    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6646   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6646    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2356   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9501    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9501   -2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3 16  1  0  0  0  0
  4  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 19  1  0  0  0  0
 15 18  2  0  0  0  0
 15 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  2  0  0  0  0
 21 25  2  0  0  0  0
 22 26  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  CHG  1   2   1
M  END
> <DATABASE_ID>
HMDB0015562

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)[N+](C)(CCC(C(N)=O)(C1=CC=CC=C1)C1=CC=CC=C1)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C23H32N2O/c1-18(2)25(5,19(3)4)17-16-23(22(24)26,20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-15,18-19H,16-17H2,1-5H3,(H-,24,26)/p+1

> <INCHI_KEY>
JTPUMZTWMWIVPA-UHFFFAOYSA-O

> <FORMULA>
C23H33N2O

> <MOLECULAR_WEIGHT>
353.5209

> <EXACT_MASS>
353.259288688

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
41.27910866295463

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3-carbamoyl-3,3-diphenylpropyl)(methyl)bis(propan-2-yl)azanium

> <ALOGPS_LOGP>
2.27

> <JCHEM_LOGP>
0.13792196952825317

> <ALOGPS_LOGS>
-6.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.31484423473715

> <JCHEM_PKA_STRONGEST_BASIC>
-3.336031877848176

> <JCHEM_POLAR_SURFACE_AREA>
43.09

> <JCHEM_REFRACTIVITY>
120.74270000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.24e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isopropamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0015562
     RDKit          3D
Isopropamide
 59 60  0  0  0  0  0  0  0  0999 V2000
   -3.2322   -2.0806    0.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9627   -0.6108    0.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4390   -0.6186    1.8369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1034    0.0111   -0.5224 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.2154   -0.6869   -1.8137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7181    0.0335   -0.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2378   -0.0326   -1.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6852   -0.0237   -0.8683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4987   -0.0743   -2.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9101   -0.1902   -2.0907 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9525   -0.0162   -3.2494 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0350    1.1292   -0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6758    2.2060   -0.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0442    3.3324    0.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7373    3.3252    1.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0938    2.2533    2.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7506    1.1717    1.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0800   -1.2935   -0.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2874   -1.3660    0.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6322   -2.5466    1.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8079   -3.6503    1.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6005   -3.5553    0.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2413   -2.3617   -0.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4859    1.3880   -0.8013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7391    2.1872    0.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7333    1.4775   -1.6454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9784   -2.1876   -0.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2927   -2.6275   -0.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6881   -2.5210    1.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9806   -0.1440    0.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8510    0.2739    2.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8111   -1.4945    2.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2993   -0.6556    2.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6973   -0.0718   -2.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2906   -0.8460   -2.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7564   -1.6736   -1.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5869   -0.6851    0.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5100    1.0375    0.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962   -0.8436   -1.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0473    0.9039   -1.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5785    0.5229   -1.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3423   -1.1093   -2.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9365    2.2574   -1.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5548    4.1730   -0.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044    4.1764    2.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8619    2.2705    3.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2424    0.3444    1.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9819   -0.5133    0.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6006   -2.5932    1.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0803   -4.5777    1.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9456   -4.4110    0.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2680   -2.3843   -0.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6910    1.9246   -1.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8217    2.5130    0.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4866    1.7174    1.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2409    3.1395    0.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5315    0.7899   -1.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5330    1.3803   -2.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1347    2.5067   -1.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  8 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  8 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
  4 24  1  0
 24 25  1  0
 24 26  1  0
 17 12  1  0
 23 18  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  3 33  1  0
  5 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
 10 41  1  0
 10 42  1  0
 13 43  1  0
 14 44  1  0
 15 45  1  0
 16 46  1  0
 17 47  1  0
 19 48  1  0
 20 49  1  0
 21 50  1  0
 22 51  1  0
 23 52  1  0
 24 53  1  0
 25 54  1  0
 25 55  1  0
 25 56  1  0
 26 57  1  0
 26 58  1  0
 26 59  1  0
M  CHG  1   4   1
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 1625                                              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      11.550   1.334   0.000  0.00  0.00           O+0
HETATM    2  N   UNK     0       5.390   1.334   0.000  0.00  0.00           N+1
HETATM    3  N   UNK     0      12.114  -0.770   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       6.930   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.390   2.874   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.700   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.390  -0.206   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.240   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.056   3.644   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.724   3.644   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.080   2.667   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.080   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.240   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.240  -1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.780   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.906   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.574  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.574   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.906  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.906   3.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.574  -3.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.574   3.850   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.906  -3.850   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.240   4.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.240  -4.620   0.000  0.00  0.00           C+0
CONECT    1   16                                                            
CONECT    2    4    5    6    8                                             
CONECT    3   16                                                            
CONECT    4    2    7                                                       
CONECT    5    2   10   11                                                  
CONECT    6    2   12   13                                                  
CONECT    7    4    9                                                       
CONECT    8    2                                                            
CONECT    9    7   14   15   16                                             
CONECT   10    5                                                            
CONECT   11    5                                                            
CONECT   12    6                                                            
CONECT   13    6                                                            
CONECT   14    9   17   19                                                  
CONECT   15    9   18   20                                                  
CONECT   16    1    3    9                                                  
CONECT   17   14   21                                                       
CONECT   18   15   22                                                       
CONECT   19   14   23                                                       
CONECT   20   15   24                                                       
CONECT   21   17   25                                                       
CONECT   22   18   26                                                       
CONECT   23   19   25                                                       
CONECT   24   20   26                                                       
CONECT   25   21   23                                                       
CONECT   26   22   24                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

COMPND    HMDB0015562
HETATM    1  C1  UNL     1      -3.232  -2.081   0.085  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.963  -0.611   0.447  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.439  -0.619   1.837  1.00  0.00           C  
HETATM    4  N1  UNL     1      -2.103   0.011  -0.522  1.00  0.00           N1+
HETATM    5  C4  UNL     1      -2.215  -0.687  -1.814  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.718   0.034  -0.134  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.238  -0.033  -1.277  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.685  -0.024  -0.868  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.499  -0.074  -2.138  1.00  0.00           C  
HETATM   10  N2  UNL     1       3.910  -0.190  -2.091  1.00  0.00           N  
HETATM   11  O1  UNL     1       1.953  -0.016  -3.249  1.00  0.00           O  
HETATM   12  C9  UNL     1       2.035   1.129  -0.021  1.00  0.00           C  
HETATM   13  C10 UNL     1       2.676   2.206  -0.586  1.00  0.00           C  
HETATM   14  C11 UNL     1       3.044   3.332   0.157  1.00  0.00           C  
HETATM   15  C12 UNL     1       2.737   3.325   1.497  1.00  0.00           C  
HETATM   16  C13 UNL     1       2.094   2.253   2.083  1.00  0.00           C  
HETATM   17  C14 UNL     1       1.751   1.172   1.324  1.00  0.00           C  
HETATM   18  C15 UNL     1       2.080  -1.293  -0.173  1.00  0.00           C  
HETATM   19  C16 UNL     1       3.287  -1.366   0.472  1.00  0.00           C  
HETATM   20  C17 UNL     1       3.632  -2.547   1.091  1.00  0.00           C  
HETATM   21  C18 UNL     1       2.808  -3.650   1.083  1.00  0.00           C  
HETATM   22  C19 UNL     1       1.601  -3.555   0.429  1.00  0.00           C  
HETATM   23  C20 UNL     1       1.241  -2.362  -0.202  1.00  0.00           C  
HETATM   24  C21 UNL     1      -2.486   1.388  -0.801  1.00  0.00           C  
HETATM   25  C22 UNL     1      -2.739   2.187   0.451  1.00  0.00           C  
HETATM   26  C23 UNL     1      -3.733   1.477  -1.645  1.00  0.00           C  
HETATM   27  H1  UNL     1      -3.978  -2.188  -0.697  1.00  0.00           H  
HETATM   28  H2  UNL     1      -2.293  -2.628  -0.066  1.00  0.00           H  
HETATM   29  H3  UNL     1      -3.688  -2.521   1.020  1.00  0.00           H  
HETATM   30  H4  UNL     1      -3.981  -0.144   0.465  1.00  0.00           H  
HETATM   31  H5  UNL     1      -1.851   0.274   2.120  1.00  0.00           H  
HETATM   32  H6  UNL     1      -1.811  -1.495   2.087  1.00  0.00           H  
HETATM   33  H7  UNL     1      -3.299  -0.656   2.538  1.00  0.00           H  
HETATM   34  H8  UNL     1      -1.697  -0.072  -2.578  1.00  0.00           H  
HETATM   35  H9  UNL     1      -3.291  -0.846  -2.071  1.00  0.00           H  
HETATM   36  H10 UNL     1      -1.756  -1.674  -1.802  1.00  0.00           H  
HETATM   37  H11 UNL     1      -0.587  -0.685   0.671  1.00  0.00           H  
HETATM   38  H12 UNL     1      -0.510   1.037   0.361  1.00  0.00           H  
HETATM   39  H13 UNL     1       0.096  -0.844  -1.992  1.00  0.00           H  
HETATM   40  H14 UNL     1       0.047   0.904  -1.888  1.00  0.00           H  
HETATM   41  H15 UNL     1       4.578   0.523  -1.781  1.00  0.00           H  
HETATM   42  H16 UNL     1       4.342  -1.109  -2.407  1.00  0.00           H  
HETATM   43  H17 UNL     1       2.937   2.257  -1.636  1.00  0.00           H  
HETATM   44  H18 UNL     1       3.555   4.173  -0.328  1.00  0.00           H  
HETATM   45  H19 UNL     1       3.004   4.176   2.109  1.00  0.00           H  
HETATM   46  H20 UNL     1       1.862   2.271   3.143  1.00  0.00           H  
HETATM   47  H21 UNL     1       1.242   0.344   1.835  1.00  0.00           H  
HETATM   48  H22 UNL     1       3.982  -0.513   0.508  1.00  0.00           H  
HETATM   49  H23 UNL     1       4.601  -2.593   1.604  1.00  0.00           H  
HETATM   50  H24 UNL     1       3.080  -4.578   1.570  1.00  0.00           H  
HETATM   51  H25 UNL     1       0.946  -4.411   0.414  1.00  0.00           H  
HETATM   52  H26 UNL     1       0.268  -2.384  -0.702  1.00  0.00           H  
HETATM   53  H27 UNL     1      -1.691   1.925  -1.361  1.00  0.00           H  
HETATM   54  H28 UNL     1      -1.822   2.513   0.953  1.00  0.00           H  
HETATM   55  H29 UNL     1      -3.487   1.717   1.124  1.00  0.00           H  
HETATM   56  H30 UNL     1      -3.241   3.140   0.102  1.00  0.00           H  
HETATM   57  H31 UNL     1      -4.532   0.790  -1.287  1.00  0.00           H  
HETATM   58  H32 UNL     1      -3.533   1.380  -2.729  1.00  0.00           H  
HETATM   59  H33 UNL     1      -4.135   2.507  -1.500  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3    4   30
CONECT    3   31   32   33
CONECT    4    5    6   24
CONECT    5   34   35   36
CONECT    6    7   37   38
CONECT    7    8   39   40
CONECT    8    9   12   18
CONECT    9   10   11   11
CONECT   10   41   42
CONECT   12   13   13   17
CONECT   13   14   43
CONECT   14   15   15   44
CONECT   15   16   45
CONECT   16   17   17   46
CONECT   17   47
CONECT   18   19   19   23
CONECT   19   20   48
CONECT   20   21   21   49
CONECT   21   22   50
CONECT   22   23   23   51
CONECT   23   52
CONECT   24   25   26   53
CONECT   25   54   55   56
CONECT   26   57   58   59
END

HMDB0015562
     RDKit          3D
Isopropamide
 59 60  0  0  0  0  0  0  0  0999 V2000
   -3.2322   -2.0806    0.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9627   -0.6108    0.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4390   -0.6186    1.8369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1034    0.0111   -0.5224 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.2154   -0.6869   -1.8137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7181    0.0335   -0.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2378   -0.0326   -1.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6852   -0.0237   -0.8683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4987   -0.0743   -2.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9101   -0.1902   -2.0907 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9525   -0.0162   -3.2494 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0350    1.1292   -0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6758    2.2060   -0.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0442    3.3324    0.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7373    3.3252    1.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0938    2.2533    2.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7506    1.1717    1.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0800   -1.2935   -0.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2874   -1.3660    0.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6322   -2.5466    1.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8079   -3.6503    1.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6005   -3.5553    0.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2413   -2.3617   -0.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4859    1.3880   -0.8013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7391    2.1872    0.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7333    1.4775   -1.6454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9784   -2.1876   -0.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2927   -2.6275   -0.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6881   -2.5210    1.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9806   -0.1440    0.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8510    0.2739    2.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8111   -1.4945    2.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2993   -0.6556    2.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6973   -0.0718   -2.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2906   -0.8460   -2.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7564   -1.6736   -1.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5869   -0.6851    0.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5100    1.0375    0.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962   -0.8436   -1.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0473    0.9039   -1.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5785    0.5229   -1.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3423   -1.1093   -2.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9365    2.2574   -1.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5548    4.1730   -0.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044    4.1764    2.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8619    2.2705    3.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2424    0.3444    1.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9819   -0.5133    0.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6006   -2.5932    1.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0803   -4.5777    1.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9456   -4.4110    0.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2680   -2.3843   -0.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6910    1.9246   -1.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8217    2.5130    0.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4866    1.7174    1.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2409    3.1395    0.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5315    0.7899   -1.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5330    1.3803   -2.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1347    2.5067   -1.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  8 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  8 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
  4 24  1  0
 24 25  1  0
 24 26  1  0
 17 12  1  0
 23 18  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  3 33  1  0
  5 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
 10 41  1  0
 10 42  1  0
 13 43  1  0
 14 44  1  0
 15 45  1  0
 16 46  1  0
 17 47  1  0
 19 48  1  0
 20 49  1  0
 21 50  1  0
 22 51  1  0
 23 52  1  0
 24 53  1  0
 25 54  1  0
 25 55  1  0
 25 56  1  0
 26 57  1  0
 26 58  1  0
 26 59  1  0
M  CHG  1   4   1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2,2-Diphenyl-4-diisopropylaminobutyramide methiodide	HMDB
4-(Diisopropylamino)-2,2-diphenylbutyramide methiodide	HMDB
Chloroisopropamide	HMDB
Isopropamide iodide	HMDB
Isoproponum iodide	HMDB

Chemical Formula

C₂₃H₃₃N₂O

Average Molecular Weight

353.5209

Monoisotopic Molecular Weight

353.259288688

IUPAC Name

(3-carbamoyl-3,3-diphenylpropyl)(methyl)bis(propan-2-yl)azanium

Traditional Name

isopropamide

CAS Registry Number

7492-32-2

SMILES

CC(C)[N+](C)(CCC(C(N)=O)(C1=CC=CC=C1)C1=CC=CC=C1)C(C)C

InChI Identifier

InChI=1S/C23H32N2O/c1-18(2)25(5,19(3)4)17-16-23(22(24)26,20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-15,18-19H,16-17H2,1-5H3,(H-,24,26)/p+1

InChI Key

JTPUMZTWMWIVPA-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
Aralkylamine
Quaternary ammonium salt
Tetraalkylammonium salt
Carboximidic acid derivative
Carboximidic acid
Hydrocarbon derivative
Organic oxygen compound
Organic salt
Amine
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organopnictogen compound
Organic cation
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

diarylmethane (CHEBI:6043 )

Ontology

Not Available

Urine (PMID: 21059682)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Cellular substructure

Membrane (HMDB: HMDB0015562)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	4.2e-05 g/L	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M+H]+	Not Available	186.874	http://allccs.zhulab.cn/database/detail?ID=AllCCS00000809

Predicted Molecular Properties

Property	Value	Source
Water Solubility	4.2e-05 g/L	ALOGPS
logP	2.27	ALOGPS
logP	0.14	ChemAxon
logS	-7	ALOGPS
pKa (Strongest Acidic)	16.31	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	43.09 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	120.74 m³·mol⁻¹	ChemAxon
Polarizability	41.28 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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
DarkChem	[M+H]+	183.473	31661259
DarkChem	[M-H]-	178.601	31661259
DeepCCS	[M+H]+	188.852	30932474
DeepCCS	[M-H]-	186.494	30932474
DeepCCS	[M-2H]-	220.375	30932474
DeepCCS	[M+Na]+	195.603	30932474
AllCCS	[M+H]+	188.1	32859911
AllCCS	[M+H-H2O]+	185.4	32859911
AllCCS	[M+NH4]+	190.6	32859911
AllCCS	[M+Na]+	191.3	32859911
AllCCS	[M-H]-	194.6	32859911
AllCCS	[M+Na-2H]-	195.6	32859911
AllCCS	[M+HCOO]-	196.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isopropamide	CC(C)[N+](C)(CCC(C(N)=O)(C1=CC=CC=C1)C1=CC=CC=C1)C(C)C	3397.6	Standard polar	33892256
Isopropamide	CC(C)[N+](C)(CCC(C(N)=O)(C1=CC=CC=C1)C1=CC=CC=C1)C(C)C	2529.4	Standard non polar	33892256
Isopropamide	CC(C)[N+](C)(CCC(C(N)=O)(C1=CC=CC=C1)C1=CC=CC=C1)C(C)C	2720.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Isopropamide,1TMS,isomer #1	CC(C)[N+](C)(CCC(C(=O)N[Si](C)(C)C)(C1=CC=CC=C1)C1=CC=CC=C1)C(C)C	2614.8	Semi standard non polar	33892256
Isopropamide,1TMS,isomer #1	CC(C)[N+](C)(CCC(C(=O)N[Si](C)(C)C)(C1=CC=CC=C1)C1=CC=CC=C1)C(C)C	2600.3	Standard non polar	33892256
Isopropamide,1TMS,isomer #1	CC(C)[N+](C)(CCC(C(=O)N[Si](C)(C)C)(C1=CC=CC=C1)C1=CC=CC=C1)C(C)C	3237.1	Standard polar	33892256
Isopropamide,2TMS,isomer #1	CC(C)[N+](C)(CCC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)(C1=CC=CC=C1)C1=CC=CC=C1)C(C)C	2686.6	Semi standard non polar	33892256
Isopropamide,2TMS,isomer #1	CC(C)[N+](C)(CCC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)(C1=CC=CC=C1)C1=CC=CC=C1)C(C)C	2740.7	Standard non polar	33892256
Isopropamide,2TMS,isomer #1	CC(C)[N+](C)(CCC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)(C1=CC=CC=C1)C1=CC=CC=C1)C(C)C	3089.2	Standard polar	33892256
Isopropamide,1TBDMS,isomer #1	CC(C)[N+](C)(CCC(C(=O)N[Si](C)(C)C(C)(C)C)(C1=CC=CC=C1)C1=CC=CC=C1)C(C)C	2876.1	Semi standard non polar	33892256
Isopropamide,1TBDMS,isomer #1	CC(C)[N+](C)(CCC(C(=O)N[Si](C)(C)C(C)(C)C)(C1=CC=CC=C1)C1=CC=CC=C1)C(C)C	2839.8	Standard non polar	33892256
Isopropamide,1TBDMS,isomer #1	CC(C)[N+](C)(CCC(C(=O)N[Si](C)(C)C(C)(C)C)(C1=CC=CC=C1)C1=CC=CC=C1)C(C)C	3273.9	Standard polar	33892256
Isopropamide,2TBDMS,isomer #1	CC(C)[N+](C)(CCC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)(C1=CC=CC=C1)C1=CC=CC=C1)C(C)C	3178.2	Semi standard non polar	33892256
Isopropamide,2TBDMS,isomer #1	CC(C)[N+](C)(CCC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)(C1=CC=CC=C1)C1=CC=CC=C1)C(C)C	3132.9	Standard non polar	33892256
Isopropamide,2TBDMS,isomer #1	CC(C)[N+](C)(CCC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)(C1=CC=CC=C1)C1=CC=CC=C1)C(C)C	3152.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Isopropamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-052o-7449000000-f279105f11d6b98a55c8	2017-08-28	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isopropamide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isopropamide 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 - Isopropamide 10V, Positive-QTOF	splash10-0udi-0009000000-53e6e25ea65e997651ee	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopropamide 20V, Positive-QTOF	splash10-029i-0669000000-e183c9c931ea4fceb0a8	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopropamide 40V, Positive-QTOF	splash10-010c-3930000000-778efc637cd308af4c85	2017-09-01	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB01625	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB01625	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB01625

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

3643

KEGG Compound ID

C07055

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Isopropamide

METLIN ID

Not Available

PubChem Compound

3775

PDB ID

Not Available

ChEBI ID

775183

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

Enzymes

Enzyme Details

1. Muscarinic acetylcholine receptor M3

General function:: Involved in G-protein coupled receptor protein signaling pathway
Specific function:: The muscarinic acetylcholine receptor mediates various cellular responses, including inhibition of adenylate cyclase, breakdown of phosphoinositides and modulation of potassium channels through the action of G proteins. Primary transducing effect is Pi turnover
Gene Name:: CHRM3
Uniprot ID:: P20309
Molecular weight:: 66127.4

References

Eglen RM, Whiting RL: Competitive and non-competitive antagonism exhibited by 'selective' antagonists at atrial and ileal muscarinic receptor subtypes. Br J Pharmacol. 1987 Apr;90(4):701-7. [PubMed:3580704 ]
Lane MA: Muscarinic cholinergic activation of mouse spleen cells cytotoxic to tumor cells in vitro. J Natl Cancer Inst. 1978 Sep;61(3):923-6. [PubMed:29133 ]

Enzyme Details

2. Muscarinic acetylcholine receptor M4

General function:: Involved in G-protein coupled receptor protein signaling pathway
Specific function:: The muscarinic acetylcholine receptor mediates various cellular responses, including inhibition of adenylate cyclase, breakdown of phosphoinositides and modulation of potassium channels through the action of G proteins. Primary transducing effect is inhibition of adenylate cyclase
Gene Name:: CHRM4
Uniprot ID:: P08173
Molecular weight:: 53048.7

References

Lane MA: Muscarinic cholinergic activation of mouse spleen cells cytotoxic to tumor cells in vitro. J Natl Cancer Inst. 1978 Sep;61(3):923-6. [PubMed:29133 ]
Eglen RM, Whiting RL: Competitive and non-competitive antagonism exhibited by 'selective' antagonists at atrial and ileal muscarinic receptor subtypes. Br J Pharmacol. 1987 Apr;90(4):701-7. [PubMed:3580704 ]

Showing metabocard for Isopropamide (HMDB0015562)

MOL for HMDB0015562 (Isopropamide)

3D MOL for HMDB0015562 (Isopropamide)

3D SDF for HMDB0015562 (Isopropamide)

3D-SDF for HMDB0015562 (Isopropamide)

PDB for HMDB0015562 (Isopropamide)

3D PDB for HMDB0015562 (Isopropamide)

SMILES for HMDB0015562 (Isopropamide)

INCHI for HMDB0015562 (Isopropamide)

Structure for HMDB0015562 (Isopropamide)

3D Structure for HMDB0015562 (Isopropamide)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

References

References