3,6-BIS[(2,3-DIHYDRO-1,5-DIMETHYL-3-OXO-2-PHENYL-1H-PYRAZOL-4-YL)AZO]-4,5-DIHYDROXYNAPHTHALENE-2,7-DISULPHONIC ACID

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

Structure

InChI Key SZVOKPKIXYMQHL-UHFFFAOYSA-N
Smiles O=C1C(N=NC2=C(O)C=3C(O)=C(N=NC=4C(=O)N(C=5C=CC=CC5)N(C4C)C)C(=CC3C=C2S(=O)(=O)O)S(=O)(=O)O)=C(N(N1C=6C=CC=CC6)C)C
InChI
InChI=1/C32H28N8O10S2/c1-17-25(31(43)39(37(17)3)20-11-7-5-8-12-20)33-35-27-22(51(45,46)47)15-19-16-23(52(48,49)50)28(30(42)24(19)29(27)41)36-34-26-18(2)38(4)40(32(26)44)21-13-9-6-10-14-21/h5-16,41-42H,1-4H3,(H,45,46,47)(H,48,49,50)

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H28N8O10S2
Molecular Weight 748.14
AlogP 5.17
Hydrogen Bond Acceptor 16.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 8.0
Polar Surface Area 252.5
Heavy Atoms 52.0

Cross References

Resources Reference
CAS NUMBER 14918-39-9
NORMAN SUSDAT
PubChem 135449787
CONTENTS