7-[[[[6-[(O-ANISYL)AZO]-5-HYDROXY-7-SULPHO-2-NAPHTHYL]AMINO]CARBONYL]AMINO]-4-HYDROXY-3-[(2-METHYL-4-SULPHOPHENYL)AZO]NAPHTHALENE-2-SULPHONIC ACID

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

Structure

InChI Key MQFVMRKNOJVJBD-UHFFFAOYSA-N
Smiles O=C(NC=1C=CC2=C(O)C(N=NC3=CC=C(C=C3C)S(=O)(=O)O)=C(C=C2C1)S(=O)(=O)O)NC=4C=CC5=C(O)C(N=NCC=6C=CC=CC6OC)=C(C=C5C4)S(=O)(=O)O
InChI
InChI=1/C36H30N6O13S3/c1-19-13-25(56(46,47)48)9-12-28(19)40-42-33-31(58(52,53)54)17-22-15-24(8-11-27(22)35(33)44)39-36(45)38-23-7-10-26-21(14-23)16-30(57(49,50)51)32(34(26)43)41-37-18-20-5-3-4-6-29(20)55-2/h3-17,43-44H,18H2,1-2H3,(H2,38,39,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)

Physicochemical Descriptors

Property Name Value
Molecular Formula C36H30N6O13S3
Molecular Weight 850.1
AlogP 7.8
Hydrogen Bond Acceptor 14.0
Hydrogen Bond Donor 7.0
Number of Rotational Bond 11.0
Polar Surface Area 303.37
Heavy Atoms 58.0

Cross References

Resources Reference
CAS NUMBER 25188-08-3
NORMAN SUSDAT
PubChem 135571033
CONTENTS