Trisodium 1-[4-[[4-[Bis[2-[(2-Chloroethyl)Sulphonyl]Ethyl]Amino]-6-Chloro-1,3,5-Triazin-2-Yl]Amino]-2-Sulphonatophenyl]-4,5-Dihydro-5-Oxo-4-[(2-Sulphonatophenyl)Azo]-1H-Pyrazole-3-Carboxylate
[CAS# 94021-08-6]

Identification

• Name: Trisodium 1-[4-[[4-[Bis[2-[(2-Chloroethyl)Sulphonyl]Ethyl]Amino]-6-Chloro-1,3,5-Triazin-2-Yl]Amino]-2-Sulphonatophenyl]-4,5-Dihydro-5-Oxo-4-[(2-Sulphonatophenyl)Azo]-1H-Pyrazole-3-Carboxylate
• Synonyms: Trisodium 1-[4-[[4-[Bis[2-(2-Chloroethylsulfonyl)Ethyl]Amino]-6-Chloro-1,3,5-Triazin-2-Yl]Amino]-2-Sulfonato-Phenyl]-5-Oxo-4-(2-Sulfonatophenyl)Azo-4H-Pyrazole-3-Carboxylate; Trisodium 1-[4-[[4-[Bis[2-(2-Chloroethylsulfonyl)Ethyl]Amino]-6-Chloro-1,3,5-Tria
• Molecular Formula: C₂₇H₂₅Cl₃N₉Na₃O₁₃S₄
• Molecular Weight: 987.12
• CAS Registry Number: 94021-08-6
• EINECS: 301-401-6
• SMILES: C1=CC(=CC(=C1N3N=C(C(N=NC2=C([S]([O-])(=O)=O)C=CC=C2)C3=O)C([O-])=O)[S]([O-])(=O)=O)NC4=NC(=NC(=N4)N(CC[S](=O)(=O)CCCl)CC[S](=O)(=O)CCCl)Cl.[Na+].[Na+].[Na+]
• InChI: 1S/C27H28Cl3N9O13S4.3Na/c28-7-11-53(43,44)13-9-38(10-14-54(45,46)12-8-29)27-33-25(30)32-26(34-27)31-16-5-6-18(20(15-16)56(50,51)52)39-23(40)21(22(37-39)24(41)42)36-35-17-3-1-2-4-19(17)55(47,48)49;;;/h1-6,15,21H,7-14H2,(H,41,42)(H,47,48,49)(H,50,51,52)(H,3
• InChIKey: ISAIBYTZDHYGLX-UHFFFAOYSA-K