BENZENESULFONIC ACID, 3,3'-[[[4-(DIETHYLAMINO)PHENYL]METHYLENE]BIS[(3-METHYL-4,1-PHENYLENE)(ETHYLIMINO)METHYLENE]]BIS-

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40887630

Structure

InChI Key MDCPAFXBQFENEV-UHFFFAOYSA-N
Smiles [Na+].CCN(CC)c1ccc(cc1)[C+](c2ccc(cc2C)N(CC)Cc3cccc(c3)[S](O)(=O)=O)c4ccc(cc4C)N(CC)Cc5cccc(c5)[S]([O-])(=O)=O
InChI
InChI=1S/C43H51N3O6S2/c1-7-44(8-2)36-19-17-35(18-20-36)43(41-23-21-37(25-31(41)5)45(9-3)29-33-13-11-15-39(27-33)53(47,48)49)42-24-22-38(26-32(42)6)46(10-4)30-34-14-12-16-40(28-34)54(50,51)52/h11-28,43H,7-10,29-30H2,1-6H3,(H,47,48,49)(H,50,51,52)

Physicochemical Descriptors

Property Name Value
Molecular Formula C43H51N3O6S2
Molecular Weight 769.32
AlogP 8.88
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 16.0
Polar Surface Area 118.46
Heavy Atoms 54.0

Cross References

Resources Reference
CAS NUMBER 68959-36-4
NORMAN SUSDAT
PubChem 21125050
ChemSpider 19991328.0
CONTENTS