TETRASODIUM 4-[[4-CHLORO-6-[[8-HYDROXY-3,6-DISULPHONATO-7-[(1-SULPHONATO-2-NAPHTHYL)AZO]-1-NAPHTHYL]AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]SALICYLATE

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

Structure

InChI Key XZHMDYGLVMDQCJ-UHFFFAOYSA-J
Smiles [Na+].[Na+].[Na+].[Na+].O=C([O-])C1=CC=C(C=C1O)NC2=NC(Cl)=NC(=N2)NC3=CC(=CC4=CC(=C(N=NC=5C=CC=6C=CC=CC6C5S(=O)(=O)[O-])C(O)=C43)S(=O)(=O)[O-])S(=O)(=O)[O-]
InChI
InChI=1/C30H20ClN7O13S3.4Na/c31-28-34-29(32-15-6-7-18(27(41)42)21(39)11-15)36-30(35-28)33-20-12-16(52(43,44)45)9-14-10-22(53(46,47)48)24(25(40)23(14)20)38-37-19-8-5-13-3-1-2-4-17(13)26(19)54(49,50)51;;;;/h1-12,39-40H,(H,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H2,32,33,34,35,36);;;;/q;4*+1/p-4

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H20ClN7O13S3
Molecular Weight 904.92
AlogP -10.5
Hydrogen Bond Acceptor 16.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 8.0
Polar Surface Area 346.1
Heavy Atoms 58.0

Cross References

Resources Reference
CAS NUMBER 85750-22-7
NORMAN SUSDAT
CONTENTS