TRISODIUM 4-HYDROXY-7-[[[[5-HYDROXY-6-[(2-METHYL-4-SULPHONATOPHENYL)AZO]-7-SULPHONATO-2-NAPHTHYL]AMINO]CARBONYL]AMINO]-3-(PHENYLAZO)NAPHTHALENE-2-SULPHONATE

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

Structure

InChI Key PLPYYJOKXLXXIR-UHFFFAOYSA-K
Smiles [Na+].[Na+].[Na+].O=C(NC=1C=CC=2C(C1)=CC(=C(N=NC=3C=CC=CC3)C2O)S(=O)(=O)[O-])NC=4C=CC=5C(C4)=CC(=C(N=NC6=CC=C(C=C6C)S(=O)(=O)[O-])C5O)S(=O)(=O)[O-]
InChI
InChI=1/C34H26N6O12S3.3Na/c1-18-13-24(53(44,45)46)9-12-27(18)38-40-31-29(55(50,51)52)17-20-15-23(8-11-26(20)33(31)42)36-34(43)35-22-7-10-25-19(14-22)16-28(54(47,48)49)30(32(25)41)39-37-21-5-3-2-4-6-21;;;/h2-17,41-42H,1H3,(H2,35,36,43)(H,44,45,46)(H,47,48,49)(H,50,51,52);;;/q;3*+1/p-3

Physicochemical Descriptors

Property Name Value
Molecular Formula C34H26N6O12S3
Molecular Weight 872.02
AlogP -2.67
Hydrogen Bond Acceptor 14.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 9.0
Polar Surface Area 302.63
Heavy Atoms 58.0

Cross References

Resources Reference
CAS NUMBER 84045-67-0
NORMAN SUSDAT
PubChem 135853974
CONTENTS