DISODIUM 4-[4-[[3-[BENZYL[3-[[4,5-DIHYDRO-3-METHYL-5-OXO-1-(4-SULPHONATOPHENYL)-1H-PYRAZOL-4-YL]AZO]BENZOYL]AMINO]-P-TOLYL]AZO]-4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-1-YL]BENZENESULPHONATE

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

Structure

InChI Key WZPNXGLVJKKDDM-UHFFFAOYSA-N
Smiles [Na+].[Na+].CC1=NN(C(=O)C1N=Nc2cccc(c2)C(=O)N(Cc3ccccc3)c4cc(ccc4C)N=NC5C(=NN(C5=O)c6ccc(cc6)[S]([O-])(=O)=O)C)c7ccc(cc7)[S]([O-])(=O)=O
InChI
InChI=1S/C41H35N9O9S2/c1-25-12-13-31(43-45-38-27(3)47-50(41(38)53)33-16-20-35(21-17-33)61(57,58)59)23-36(25)48(24-28-8-5-4-6-9-28)39(51)29-10-7-11-30(22-29)42-44-37-26(2)46-49(40(37)52)32-14-18-34(19-15-32)60(54,55)56/h4-23,37-38H,24H2,1-3H3,(H,54,55,56)(H,57,58,59)

Physicochemical Descriptors

Property Name Value
Molecular Formula C41H35N9O9S2
Molecular Weight 861.2
AlogP 7.09
Hydrogen Bond Acceptor 13.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 12.0
Polar Surface Area 243.83
Heavy Atoms 61.0

Cross References

Resources Reference
CAS NUMBER 93783-19-8
NORMAN SUSDAT
CONTENTS