SODIUM 6-METHYL-2'-[4-[[2-OXO-1-[(PHENYLAMINO)CARBONYL]PROPYL]AZO]PHENYL][2,6'-BIBENZOTHIAZOLE]-7-SULPHONATE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID10884454

Structure

InChI Key UOCPPEFICVBBME-UHFFFAOYSA-M
Smiles [Na+].O=C(NC=1C=CC=CC1)C(N=NC2=CC=C(C=C2)C3=NC4=CC=C(C=C4S3)C5=NC=6C=CC(=C(C6S5)S(=O)(=O)[O-])C)C(=O)C
InChI
InChI=1/C31H23N5O5S3.Na/c1-17-8-14-24-27(28(17)44(39,40)41)43-31(34-24)20-11-15-23-25(16-20)42-30(33-23)19-9-12-22(13-10-19)35-36-26(18(2)37)29(38)32-21-6-4-3-5-7-21;/h3-16,26H,1-2H3,(H,32,38)(H,39,40,41);/q;+1/p-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C31H23N5O5S3
Molecular Weight 663.07
AlogP 3.93
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 157.36
Heavy Atoms 45.0

Cross References

Resources Reference
CAS NUMBER 10190-69-9
NORMAN SUSDAT
PubChem 112020
CONTENTS