2-[[4-[[2-AMINO-4-[[4,5-DIHYDRO-3-METHYL-5-OXO-1-(4-SULPHOPHENYL)-1H-PYRAZOL-4-YL]AZO]-5-NITROPHENYL]AZO]PHENYL]AMINO]-5-NITROBENZENESULPHONIC ACID

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

Structure

InChI Key XJQHTSDHQKFAMT-UHFFFAOYSA-N
Smiles [O-][N+](=O)c5ccc(Nc1ccc(cc1)N=Nc2cc([N+]([O-])=O)c(cc2N)N=NC4C(C)=N/N(c3ccc(cc3)S(O)(=O)=O)C4=O)c(c5)S(O)(=O)=O
InChI
InChI=1/C28H22N10O11S2/c1-15-27(28(39)36(35-15)18-6-9-20(10-7-18)50(44,45)46)34-33-24-13-21(29)23(14-25(24)38(42)43)32-31-17-4-2-16(3-5-17)30-22-11-8-19(37(40)41)12-26(22)51(47,48)49/h2-14,27,30H,29H2,1H3,(H,44,45,46)(H,47,48,49)

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H22N10O11S2
Molecular Weight 738.09
AlogP 5.61
Hydrogen Bond Acceptor 16.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 11.0
Polar Surface Area 315.18
Heavy Atoms 51.0

Cross References

Resources Reference
CAS NUMBER 85959-26-8
NORMAN SUSDAT
CONTENTS