DISODIUM 4'-[[4,5-DIHYDRO-3-METHYL-5-OXO-1-(4-SULPHONATOPHENYL)-1H-PYRAZOL-4-YL]AZO]-3',5-DIMETHYL-4-[[4-[[(4-METHYLPHENYL)SULPHONYL]OXY]PHENYL]AZO][1,1'-BIPHENYL]-3-SULPHONATE

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

Structure

InChI Key IXVRKGLTSYAEMD-UHFFFAOYSA-L
Smiles [Na+].[Na+].O=C1N(N=C(C)C1N=NC=2C=CC(=CC2C)C3=CC(=C(N=NC4=CC=C(OS(=O)(=O)C5=CC=C(C=C5)C)C=C4)C(=C3)S(=O)(=O)[O-])C)C6=CC=C(C=C6)S(=O)(=O)[O-]
InChI
InChI=1/C37H32N6O10S3.2Na/c1-22-5-14-32(15-6-22)56(51,52)53-30-12-8-28(9-13-30)38-40-35-24(3)20-27(21-34(35)55(48,49)50)26-7-18-33(23(2)19-26)39-41-36-25(4)42-43(37(36)44)29-10-16-31(17-11-29)54(45,46)47;;/h5-21,36H,1-4H3,(H,45,46,47)(H,48,49,50);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C37H32N6O10S3
Molecular Weight 860.1
AlogP 1.15
Hydrogen Bond Acceptor 15.0
Number of Rotational Bond 11.0
Polar Surface Area 239.88
Heavy Atoms 58.0

Cross References

Resources Reference
CAS NUMBER 55698-27-6
NORMAN SUSDAT
PubChem 6453232
CONTENTS