TRISODIUM 4-[[1-HYDROXY-6-[[[(5-HYDROXY-7-SULPHONATO-2-NAPHTHYL)AMINO]CARBONYL]AMINO]-3-SULPHONATO-2-NAPHTHYL]AZO]NAPHTHALENE-1-SULPHONATE

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

Structure

InChI Key ZKQHPPVXRBTMAM-UHFFFAOYSA-K
Smiles [Na+].[Na+].[Na+].O=C(NC=1C=CC2=C(O)C=C(C=C2C1)S(=O)(=O)[O-])NC=3C=CC=4C(C3)=CC(=C(N=NC5=CC=C(C=6C=CC=CC56)S(=O)(=O)[O-])C4O)S(=O)(=O)[O-]
InChI
InChI=1/C31H22N4O12S3.3Na/c36-26-15-20(48(39,40)41)13-16-11-18(5-7-21(16)26)32-31(38)33-19-6-8-22-17(12-19)14-28(50(45,46)47)29(30(22)37)35-34-25-9-10-27(49(42,43)44)24-4-2-1-3-23(24)25;;;/h1-15,36-37H,(H2,32,33,38)(H,39,40,41)(H,42,43,44)(H,45,46,47);;;/q;3*+1/p-3

Physicochemical Descriptors

Property Name Value
Molecular Formula C31H22N4O12S3
Molecular Weight 803.99
AlogP -4.24
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 7.0
Polar Surface Area 277.91
Heavy Atoms 53.0

Cross References

Resources Reference
CAS NUMBER 94236-84-7
NORMAN SUSDAT
CONTENTS