DISODIUM 3-[[4-(ACETYLAMINO)PHENYL]AZO]-4-HYDROXY-5-[[(P-TOLYL)SULPHONYL]AMINO]NAPHTHALENE-2,7-DISULPHONATE

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

Structure

InChI Key RHEGITQOJDSUSE-UHFFFAOYSA-L
Smiles [Na+].[Na+].O=C(NC1=CC=C(N=NC=2C(O)=C3C(C=C(C=C3NS(=O)(=O)C4=CC=C(C=C4)C)S(=O)(=O)[O-])=CC2S(=O)(=O)[O-])C=C1)C
InChI
InChI=1/C25H22N4O10S3.2Na/c1-14-3-9-19(10-4-14)40(32,33)29-21-13-20(41(34,35)36)11-16-12-22(42(37,38)39)24(25(31)23(16)21)28-27-18-7-5-17(6-8-18)26-15(2)30;;/h3-13,29,31H,1-2H3,(H,26,30)(H,34,35,36)(H,37,38,39);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H22N4O10S3
Molecular Weight 678.01
AlogP -2.65
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 8.0
Polar Surface Area 238.11
Heavy Atoms 44.0

Cross References

Resources Reference
CAS NUMBER 10130-48-0
NORMAN SUSDAT
PubChem 82384
CONTENTS