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

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Keyword(s): Human Metabolites
Molecule Category Salt-form

Structure

InChI Key YWHVHTFUQOLOQS-UHFFFAOYSA-J
Smiles [H+].[Na+].[Na+].[Na+].[Na+].Clc5nc(Nc2cc(cc3cc(c(N=Nc1ccccc1S([O-])(=O)=O)c(O)c23)S([O-])(=O)=O)S([O-])(=O)=O)nc(Nc4ccc(cc4C([O-])=O)S([O-])(=O)=O)n5
InChI
InChI=1/C26H18ClN7O15S4.4Na.H2/c27-24-30-25(28-15-6-5-12(50(38,39)40)9-14(15)23(36)37)32-26(31-24)29-17-10-13(51(41,42)43)7-11-8-19(53(47,48)49)21(22(35)20(11)17)34-33-16-3-1-2-4-18(16)52(44,45)46;;;;;/h1-10,35H,(H,36,37)(H,38,39,40)(H,41,42,43)(H,44,45,46)(H,47,48,49)(H2,28,29,30,31,32);;;;;1H/q;5*+1/p-5

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H14ClN7Na4O15S4
Molecular Weight 919.88
AlogP -11.92
Hydrogen Bond Acceptor 19.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 9.0
Polar Surface Area 383.07
Heavy Atoms 57.0

Cross References

Resources Reference
CAS NUMBER 70865-39-3
NORMAN SUSDAT
CONTENTS