Trisodium 6-Methyl-2-[4-[[2-Oxo-1-[[(4-Sulphonato-1-Naphthyl)Amino]Carbonyl]Propyl]Azo]-3-Sulphonatophenyl]Benzothiazole-7-Sulphonate
[CAS# 40842-88-4]

Identification

• Name: Trisodium 6-Methyl-2-[4-[[2-Oxo-1-[[(4-Sulphonato-1-Naphthyl)Amino]Carbonyl]Propyl]Azo]-3-Sulphonatophenyl]Benzothiazole-7-Sulphonate
• Synonyms: Trisodium 6-Methyl-2-[4-[2-Oxo-1-[(4-Sulfonato-1-Naphthyl)Carbamoyl]Propyl]Azo-3-Sulfonato-Phenyl]-1,3-Benzothiazole-7-Sulfonate; Trisodium 6-Methyl-2-[4-[2-Oxo-1-[Oxo-[(4-Sulfonato-1-Naphthyl)Amino]Methyl]Propyl]Azo-3-Sulfonatophenyl]-1,3-Benzothiazole-7-Sulfonate; Trisodium 2-[4-[2-Keto-1-[(4-Sulfonato-1-Naphthyl)Carbamoyl]Propyl]Azo-3-Sulfonato-Phenyl]-6-Methyl-1,3-Benzothiazole-7-Sulfonate
• Molecular Formula: C₂₈H₁₉N₄Na₃O₁₁S₄
• Molecular Weight: 784.69
• CAS Registry Number: 40842-88-4
• EINECS: 255-105-6
• SMILES: C2=C1N=C(SC1=C([S]([O-])(=O)=O)C(=C2)C)C5=CC=C(N=NC(C(=O)NC3=C4C(=C([S]([O-])(=O)=O)C=C3)C=CC=C4)C(=O)C)C(=C5)[S]([O-])(=O)=O.[Na+].[Na+].[Na+]
• InChI: 1S/C28H22N4O11S4.3Na/c1-14-7-9-21-25(26(14)47(41,42)43)44-28(30-21)16-8-10-20(23(13-16)46(38,39)40)31-32-24(15(2)33)27(34)29-19-11-12-22(45(35,36)37)18-6-4-3-5-17(18)19;;;/h3-13,24H,1-2H3,(H,29,34)(H,35,36,37)(H,38,39,40)(H,41,42,43);;;/q;3*+1/p-3
• InChIKey: PEEWJYPSHMSKEY-UHFFFAOYSA-K