(4-((4-(BIS((3-SULPHOPHENYL)METHYL)AMINO)PHENYL)(4-(DIMETHYLAMINO)PHENYL)METHYLENE)-2,5-CYCLOHEXADIEN-1-YLIDENE)DIMETHYLAMMONIUM

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20179969

Structure

InChI Key ZSGFDSIAGRPBLU-UHFFFAOYSA-N
Smiles CN(C)c1ccc(cc1)[C+](c1ccc(cc1)N(C)C)c1ccc(cc1)N(Cc1cc(ccc1)S(=O)(=O)O)Cc1cccc(c1)S(=O)(=O)O
InChI
InChI=1S/C37H40N4O6S2/c1-5-41(6-2)23-21-39(22-24-41)37(31-13-17-33(18-14-31)38(3)4)32-15-19-34(20-16-32)40(27-29-9-7-11-35(25-29)48(42,43)44)28-30-10-8-12-36(26-30)49(45,46)47/h7-26H,5-6,27-28H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C37H40N4O6S2
Molecular Weight 700.24
AlogP 5.37
Hydrogen Bond Acceptor 8.0
Number of Rotational Bond 11.0
Polar Surface Area 123.89
Heavy Atoms 49.0

Cross References

Resources Reference
CAS NUMBER 25329-62-8
NORMAN SUSDAT
PubChem 44145677
ChemSpider 2283399.0
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