TETRASODIUM 2-[[8-[[4-CHLORO-6-[[4-(6-METHYL-5-SULPHONATOBENZOTHIAZOL-2-YL)PHENYL]AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]-1-HYDROXY-3,6-DISULPHONATO-2-NAPHTHYL]AZO]BENZOATE

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

Structure

InChI Key SGBQWDBCOGFBFC-UHFFFAOYSA-J
Smiles [Na+].[Na+].[Na+].[Na+].O=C([O-])C=1C=CC=CC1N=NC=2C(O)=C3C(C=C(C=C3NC=4N=C(Cl)N=C(N4)NC=5C=CC(=CC5)C6=NC7=CC(=C(C=C7S6)C)S(=O)(=O)[O-])S(=O)(=O)[O-])=CC2S(=O)(=O)[O-]
InChI
InChI=1/C34H23ClN8O12S4.4Na/c1-15-10-24-22(14-25(15)58(50,51)52)37-30(56-24)16-6-8-18(9-7-16)36-33-39-32(35)40-34(41-33)38-23-13-19(57(47,48)49)11-17-12-26(59(53,54)55)28(29(44)27(17)23)43-42-21-5-3-2-4-20(21)31(45)46;;;;/h2-14,44H,1H3,(H,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H2,36,38,39,40,41);;;;/q;4*+1/p-4

Physicochemical Descriptors

Property Name Value
Molecular Formula C34H23ClN8O12S4
Molecular Weight 985.93
AlogP -7.9
Hydrogen Bond Acceptor 19.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 10.0
Polar Surface Area 335.53
Heavy Atoms 63.0

Cross References

Resources Reference
CAS NUMBER 94231-76-2
NORMAN SUSDAT
CONTENTS