DISODIUM 4-AMINO-5-HYDROXY-6-[[4-METHYL-3-[(PHENYLAMINO)SULPHONYL]PHENYL]AZO]-3-[(4-NITROPHENYL)AZO]NAPHTHALENE-2,7-DISULPHONATE

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

Structure

InChI Key GVOJUFDHZABFRL-UHFFFAOYSA-L
Smiles [Na+].[Na+].O=[N+]([O-])C1=CC=C(N=NC=2C(N)=C3C(C=C(C(N=NC4=CC=C(C(=C4)S(=O)(=O)NC=5C=CC=CC5)C)=C3O)S(=O)(=O)[O-])=CC2S(=O)(=O)[O-])C=C1
InChI
InChI=1/C29H23N7O11S3.2Na/c1-16-7-8-20(15-22(16)48(40,41)35-19-5-3-2-4-6-19)32-34-28-24(50(45,46)47)14-17-13-23(49(42,43)44)27(26(30)25(17)29(28)37)33-31-18-9-11-21(12-10-18)36(38)39;;/h2-15,35,37H,30H2,1H3,(H,42,43,44)(H,45,46,47);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H24N7O11S3
Molecular Weight 785.03
AlogP -0.5
Hydrogen Bond Acceptor 15.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 10.0
Polar Surface Area 299.4
Heavy Atoms 52.0

Cross References

Resources Reference
CAS NUMBER 97404-03-0
NORMAN SUSDAT
PubChem 135755778
CONTENTS