DISODIUM HYDROGEN AMINOMETHYL[[4-[(SULPHONATOPHENYL)AMINO]PHENYL][4-[(SULPHONATOPHENYL)IMINO]CYCLOHEXA-2,5-DIEN-1-YLIDENE]METHYL]BENZENESULPHONATE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID9044904

Structure

InChI Key WJHQBPPQVMBLSW-UHFFFAOYSA-L
Smiles Cc1cc(cc(c1N)S(=O)(=O)[O-])C(=C2C=CC(=Nc3ccc(cc3)S(=O)(=O)[O-])C=C2)c4ccc(cc4)Nc5ccc(cc5)S(=O)(=O)O.[Na+].[Na+]
InChI
InChI=1/C32H27N3O9S3.2Na.H2/c33-20-26-25(6-5-11-29(26)45(36,37)38)32(21-12-16-23(17-13-21)34-27-7-1-3-9-30(27)46(39,40)41)22-14-18-24(19-15-22)35-28-8-2-4-10-31(28)47(42,43)44;;;/h1-19,34H,20,33H2,(H,36,37,38)(H,39,40,41)(H,42,43,44);;;1H/q;3*+1/p-3

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H27N3O9S3
Molecular Weight 738.06
AlogP -1.44
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 9.0
Polar Surface Area 222.01
Heavy Atoms 49.0

Cross References

Resources Reference
CAS NUMBER 28631-66-5
NORMAN SUSDAT
CONTENTS