4-AMINO-5-HYDROXY-6-[[4'-[(4-HYDROXYPHENYL)AZO]-3,3'-DIMETHYL[1,1'-BIPHENYL]-4-YL]AZO]-3-[(4-NITROPHENYL)AZO]NAPHTHALENE-2,7-DISULPHONIC ACID

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

Structure

InChI Key VNZFMWKUROCPRU-UHFFFAOYSA-N
Smiles O=[N+]([O-])C1=CC=C(N=NC=2C(N)=C3C(O)=C(N=NC4=CC=C(C=C4C)C=5C=CC(N=NC6=CC=C(O)C=C6)=C(C5)C)C(=CC3=CC2S(=O)(=O)O)S(=O)(=O)O)C=C1
InChI
InChI=1/C36H28N8O10S2/c1-19-15-21(3-13-28(19)40-38-25-7-11-27(45)12-8-25)22-4-14-29(20(2)16-22)41-43-35-31(56(52,53)54)18-23-17-30(55(49,50)51)34(33(37)32(23)36(35)46)42-39-24-5-9-26(10-6-24)44(47)48/h3-18,45-46H,37H2,1-2H3,(H,49,50,51)(H,52,53,54)

Physicochemical Descriptors

Property Name Value
Molecular Formula C36H29N8O10S2
Molecular Weight 796.14
AlogP 9.76
Hydrogen Bond Acceptor 15.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 10.0
Polar Surface Area 292.52
Heavy Atoms 56.0

Cross References

Resources Reference
CAS NUMBER 56148-97-1
NORMAN SUSDAT
PubChem 135571050
CONTENTS