DISODIUM 1-(3-AMINOPHENYL)-4-[[3-[[3-[[1-(3-AMINOPHENYL)-3-CARBOXYLATO-4,5-DIHYDRO-5-OXO-1H-PYRAZOL-4-YL]AZO]BENZOYL]AMINO]PHENYL]AZO]-4,5-DIHYDRO-5-OXO-1H-PYRAZOLE-3-CARBOXYLATE

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

Structure

InChI Key IXTYODUPZPZKHN-UHFFFAOYSA-L
Smiles Nc1cccc(c1)N2N=C(C(N=Nc3cccc(NC(=O)c4cccc(c4)N=NC5C(=O)N(N=C5C(=O)O[Na])c6cccc(N)c6)c3)C2=O)C(=O)O[Na]
InChI
InChI=1/C33H25N11O7.2Na/c34-18-6-2-11-23(14-18)43-30(46)25(27(41-43)32(48)49)39-37-21-9-1-5-17(13-21)29(45)36-20-8-4-10-22(16-20)38-40-26-28(33(50)51)42-44(31(26)47)24-12-3-7-19(35)15-24;;/h1-16,25-26H,34-35H2,(H,36,45)(H,48,49)(H,50,51);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C33H23N11Na2O7
Molecular Weight 731.16
AlogP -4.16
Hydrogen Bond Acceptor 15.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 10.0
Polar Surface Area 279.67
Heavy Atoms 53.0

Cross References

Resources Reference
CAS NUMBER 6391-21-5
NORMAN SUSDAT
CONTENTS