TRISODIUM 4-AMINO-3-[[4-[[4-[(2,4-DIHYDROXYPHENYL)AZO]PHENYL]AMINO]-3-SULPHONATOPHENYL]AZO]-5-HYDROXY-6-(PHENYLAZO)NAPHTHALENE-2,7-DISULPHONATE

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Keyword(s): Human Metabolites
Molecule Category Salt-form

Structure

InChI Key VTAFVVOOWRRPBX-UHFFFAOYSA-K
Smiles [Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC2=CC(=C(N=NC3=CC=C(NC4=CC=C(N=NC5=CC=C(O)C=C5O)C=C4)C(=C3)S(=O)(=O)[O-])C(N)=C2C(O)=C1N=NC=6C=CC=CC6)S(=O)(=O)[O-]
InChI
InChI=1/C34H26N8O12S3.3Na/c35-31-30-18(15-29(57(52,53)54)33(34(30)45)42-38-20-4-2-1-3-5-20)14-28(56(49,50)51)32(31)41-39-22-10-12-25(27(16-22)55(46,47)48)36-19-6-8-21(9-7-19)37-40-24-13-11-23(43)17-26(24)44;;;/h1-17,36,43-45H,35H2,(H,46,47,48)(H,49,50,51)(H,52,53,54);;;/q;3*+1/p-3

Physicochemical Descriptors

Property Name Value
Molecular Formula C34H26N8O12S3
Molecular Weight 900.03
AlogP -2.62
Hydrogen Bond Acceptor 17.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 11.0
Polar Surface Area 344.5
Heavy Atoms 60.0

Cross References

Resources Reference
CAS NUMBER 93982-64-0
NORMAN SUSDAT
PubChem 135854021
CONTENTS