TETRASODIUM 2-[[6-[[4-CHLORO-6-[(4-SULPHONATOPHENYL)AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]-1-HYDROXY-3-SULPHONATO-2-NAPHTHYL]AZO]BENZENE-1,4-DISULPHONATE

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

Structure

InChI Key SGFKIFOYZRJSKP-UHFFFAOYSA-J
Smiles [Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC=C(C=C1)NC2=NC(Cl)=NC(=N2)NC=3C=CC=4C(C3)=CC(=C(N=NC5=CC(=CC=C5S(=O)(=O)[O-])S(=O)(=O)[O-])C4O)S(=O)(=O)[O-]
InChI
InChI=1/C25H18ClN7O13S4.4Na/c26-23-29-24(27-13-1-4-15(5-2-13)47(35,36)37)31-25(30-23)28-14-3-7-17-12(9-14)10-20(50(44,45)46)21(22(17)34)33-32-18-11-16(48(38,39)40)6-8-19(18)49(41,42)43;;;;/h1-11,34H,(H,35,36,37)(H,38,39,40)(H,41,42,43)(H,44,45,46)(H2,27,28,29,30,31);;;;/q;4*+1/p-4

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H18ClN7O13S4
Molecular Weight 874.88
AlogP -9.37
Hydrogen Bond Acceptor 19.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 10.0
Polar Surface Area 336.48
Heavy Atoms 54.0

Cross References

Resources Reference
CAS NUMBER 94042-75-8
NORMAN SUSDAT
CONTENTS