5-(BENZOYLAMINO)-3-[[4-[[4-CHLORO-6-[(4-SULPHOPHENYL)AMINO]-1,3,5-TRIAZIN-2-YL]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 PVHAXFGGALNEOZ-UHFFFAOYSA-N
Smiles O=C(NC1=CC(=CC2=CC(=C(N=NC3=CC=C(C=C3S(=O)(=O)O)NC=4N=C(Cl)N=C(N4)NC5=CC=C(C=C5)S(=O)(=O)O)C(O)=C21)S(=O)(=O)O)S(=O)(=O)O)C=6C=CC=CC6
InChI
InChI=1/C32H23ClN8O14S4/c33-30-37-31(34-18-6-9-20(10-7-18)56(44,45)46)39-32(38-30)35-19-8-11-22(24(14-19)58(50,51)52)40-41-27-25(59(53,54)55)13-17-12-21(57(47,48)49)15-23(26(17)28(27)42)36-29(43)16-4-2-1-3-5-16/h1-15,42H,(H,36,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H2,34,35,37,38,39)

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H23ClN8O14S4
Molecular Weight 905.99
AlogP 5.33
Hydrogen Bond Acceptor 16.0
Hydrogen Bond Donor 8.0
Number of Rotational Bond 11.0
Polar Surface Area 360.98
Heavy Atoms 59.0

Cross References

Resources Reference
CAS NUMBER 15623-66-2
NORMAN SUSDAT
CONTENTS