SODIUM 4-[[1-[4-[[[[4-(4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-1-YL)PHENYL]AMINO]CARBONYL]AMINO]PHENYL]-4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-4-YL]AZO]-3-HYDROXY-7-NITRONAPHTHALENE-1-SULPHONATE

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

Structure

InChI Key QGTVPHDLNMATTC-UHFFFAOYSA-M
Smiles [Na+].O=C(NC1=CC=C(C=C1)N2N=C(C)CC2=O)NC3=CC=C(C=C3)N4N=C(C)C(N=NC5=C(O)C=C(C6=CC(=CC=C56)[N+](=O)[O-])S(=O)(=O)[O-])C4=O
InChI
InChI=1/C31H25N9O9S.Na/c1-16-13-27(42)38(36-16)20-7-3-18(4-8-20)32-31(44)33-19-5-9-21(10-6-19)39-30(43)28(17(2)37-39)34-35-29-23-12-11-22(40(45)46)14-24(23)26(15-25(29)41)50(47,48)49;/h3-12,14-15,28,41H,13H2,1-2H3,(H2,32,33,44)(H,47,48,49);/q;+1/p-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C31H26N9O9S
Molecular Weight 721.13
AlogP 1.7
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 8.0
Polar Surface Area 251.76
Heavy Atoms 51.0

Cross References

Resources Reference
CAS NUMBER 68258-99-1
NORMAN SUSDAT
CONTENTS