DISODIUM 2-[[4-[[2-HYDROXY-5-[(4-NITRO-2-SULPHONATOPHENYL)AMINO]PHENYL]AZO]PHENYL]AMINO]-5-NITROBENZENESULPHONATE

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

Structure

InChI Key OFIKJWLVHDMOMC-UHFFFAOYSA-L
Smiles [Na+].[Na+].O=[N+]([O-])C1=CC=C(NC2=CC=C(N=NC3=CC(=CC=C3O)NC4=CC=C(C=C4S(=O)(=O)[O-])[N+](=O)[O-])C=C2)C(=C1)S(=O)(=O)[O-]
InChI
InChI=1/C24H18N6O11S2.2Na/c31-22-10-5-16(26-20-9-7-18(30(34)35)13-24(20)43(39,40)41)11-21(22)28-27-15-3-1-14(2-4-15)25-19-8-6-17(29(32)33)12-23(19)42(36,37)38;;/h1-13,25-26,31H,(H,36,37,38)(H,39,40,41);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H20N6O11S2
Molecular Weight 674.01
AlogP -1.36
Hydrogen Bond Acceptor 14.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 10.0
Polar Surface Area 269.69
Heavy Atoms 45.0

Cross References

Resources Reference
CAS NUMBER 93803-40-8
NORMAN SUSDAT
PubChem 135755734
CONTENTS