4-HYDROXY-3-[[4-[(2-HYDROXY-7-SULPHO-1-NAPHTHYL)AZO]-2,5-DIMETHOXYPHENYL]AZO]-8-[(4-SULPHOBENZOYL)AMINO]NAPHTHALENE-2-SULPHONIC ACID

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

Structure

InChI Key VTUPBQLBSPFWSZ-UHFFFAOYSA-N
Smiles O=C(NC1=CC=CC=2C(O)=C(N=NC3=CC(OC)=C(N=NC4=C(O)C=CC5=CC=C(C=C54)S(=O)(=O)O)C=C3OC)C(=CC12)S(=O)(=O)O)C6=CC=C(C=C6)S(=O)(=O)O
InChI
InChI=1/C35H27N5O14S3/c1-53-29-17-27(30(54-2)16-26(29)37-39-32-23-14-21(56(47,48)49)12-6-18(23)9-13-28(32)41)38-40-33-31(57(50,51)52)15-24-22(34(33)42)4-3-5-25(24)36-35(43)19-7-10-20(11-8-19)55(44,45)46/h3-17,41-42H,1-2H3,(H,36,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)

Physicochemical Descriptors

Property Name Value
Molecular Formula C35H27N5O14S3
Molecular Weight 837.07
AlogP 7.24
Hydrogen Bond Acceptor 15.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 11.0
Polar Surface Area 300.57
Heavy Atoms 57.0

Cross References

Resources Reference
CAS NUMBER 26079-12-9
NORMAN SUSDAT
PubChem 3015256
CONTENTS