TRISODIUM 2-[[4-[[4-[(4-CHLORO-6-PHENYL-1,3,5-TRIAZIN-2-YL)AMINO]-7-SULPHONATO-1-NAPHTHYL]AZO]-2,5-DIMETHYLPHENYL]AZO]BENZENE-1,4-DISULPHONATE

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

Structure

InChI Key FELODSAGZQMQRQ-UHFFFAOYSA-K
Smiles [Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC=C(C(N=NC2=CC(=C(N=NC3=CC=C(NC4=NC(Cl)=NC(=N4)C=5C=CC=CC5)C=6C=CC(=CC36)S(=O)(=O)[O-])C=C2C)C)=C1)S(=O)(=O)[O-]
InChI
InChI=1/C33H25ClN8O9S3.3Na/c1-18-15-28(41-42-29-17-22(53(46,47)48)9-13-30(29)54(49,50)51)19(2)14-27(18)40-39-26-12-11-25(23-10-8-21(16-24(23)26)52(43,44)45)35-33-37-31(36-32(34)38-33)20-6-4-3-5-7-20;;;/h3-17H,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,35,36,37,38);;;/q;3*+1/p-3

Physicochemical Descriptors

Property Name Value
Molecular Formula C33H25ClN8O9S3
Molecular Weight 874.01
AlogP -1.74
Hydrogen Bond Acceptor 17.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 10.0
Polar Surface Area 271.74
Heavy Atoms 57.0

Cross References

Resources Reference
CAS NUMBER 66261-70-9
NORMAN SUSDAT
PubChem 6455296
CONTENTS