5-[[4-[(2-BROMO-1-OXOALLYL)AMINO]BENZOYL]AMINO]-3-[[5-[(2-BROMO-1-OXOALLYL)AMINO]-2-SULPHOPHENYL]AZO]-4-HYDROXYNAPHTHALENE-2,7-DISULPHONIC ACID

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

Structure

InChI Key YCNUFQQLPRQJHX-UHFFFAOYSA-N
Smiles O=C(NC1=CC=C(C=C1)C(=O)NC2=CC(=CC3=CC(=C(N=NC4=CC(=CC=C4S(=O)(=O)O)NC(=O)C(Br)=C)C(O)=C32)S(=O)(=O)O)S(=O)(=O)O)C(Br)=C
InChI
InChI=1/C29H21Br2N5O13S3/c1-13(30)27(38)32-17-5-3-15(4-6-17)29(40)34-21-12-19(50(41,42)43)9-16-10-23(52(47,48)49)25(26(37)24(16)21)36-35-20-11-18(33-28(39)14(2)31)7-8-22(20)51(44,45)46/h3-12,37H,1-2H2,(H,32,38)(H,33,39)(H,34,40)(H,41,42,43)(H,44,45,46)(H,47,48,49)

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H21Br2N5O13S3
Molecular Weight 900.87
AlogP 6.3
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 7.0
Number of Rotational Bond 11.0
Polar Surface Area 298.85
Heavy Atoms 52.0

Cross References

Resources Reference
CAS NUMBER 68252-85-7
NORMAN SUSDAT
PubChem 153110
CONTENTS