DISODIUM 4-[[4-[[4-[[6-[(4-AMINOBENZOYL)AMINO]-1-HYDROXY-3-SULPHONATO-2-NAPHTHYL]AZO]BENZOYL]AMINO]PHENYL]AZO]-4,5-DIHYDRO-5-OXO-1-PHENYL-1H-PYRAZOLE-3-CARBOXYLATE

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

Structure

InChI Key RLKFLWDJIBUBGO-GEOIKQBSSA-N
Smiles [Na+].[Na+].Nc1ccc(cc1)C(=O)Nc2ccc3c(c2)C=C(/C(=N/Nc4ccc(cc4)C(=O)Nc5ccc(cc5)N=NC6C(=O)N(N=C6C([O-])=O)c7ccccc7)C3=O)[S]([O-])(=O)=O
InChI
InChI=1S/C40H29N9O9S/c41-25-10-6-22(7-11-25)38(52)43-29-18-19-31-24(20-29)21-32(59(56,57)58)33(36(31)50)46-44-27-12-8-23(9-13-27)37(51)42-26-14-16-28(17-15-26)45-47-34-35(40(54)55)48-49(39(34)53)30-4-2-1-3-5-30/h1-21,33-34H,41H2,(H,42,51)(H,43,52)(H,54,55)(H,56,57,58)/b46-44+,47-45?

Physicochemical Descriptors

Property Name Value
Molecular Formula C40H29N9O9S1
Molecular Weight 811.18
AlogP 7.06
Hydrogen Bond Acceptor 13.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 11.0
Polar Surface Area 282.05
Heavy Atoms 59.0

Cross References

Resources Reference
CAS NUMBER 6391-23-7
NORMAN SUSDAT
CONTENTS