2-[[1-[[[4'-[[2-[[4-(Acetylamino)-2-Carboxyphenyl]Azo]-1,3-Dioxobutyl]Amino]-3,3'-Dimethyl[1,1'-Biphenyl]-4-Yl]Amino]Carbonyl]-2-Oxopropyl]Azo]-5-[[[(4-Sulfophenyl)Amino]Carbonyl]Amino]-Benzoic Acid Trisodium Salt
[CAS# 104744-49-2]

Identification

• Name: 2-[[1-[[[4'-[[2-[[4-(Acetylamino)-2-Carboxyphenyl]Azo]-1,3-Dioxobutyl]Amino]-3,3'-Dimethyl[1,1'-Biphenyl]-4-Yl]Amino]Carbonyl]-2-Oxopropyl]Azo]-5-[[[(4-Sulfophenyl)Amino]Carbonyl]Amino]-Benzoic Acid Trisodium Salt
• Synonyms: Trisodium 2-[1-[[4-[4-[[2-(4-Acetamido-2-Carboxylato-Phenyl)Azo-3-Oxo-Butanoyl]Amino]-3-Methyl-Phenyl]-2-Methyl-Phenyl]Carbamoyl]-2-Oxo-Propyl]Azo-5-[(4-Sulfonatophenyl)Carbamoylamino]Benzoate; Trisodium 2-[1-[[[4-[4-[[2-(4-Acetamido-2-Carboxylatophenyl)Azo-1,3-Dioxobutyl]Amino]-3-Methylphenyl]-2-Methylphenyl]Amino]-Oxomethyl]-2-Oxopropyl]Azo-5-[[Oxo-[(4-Sulfonatophenyl)Amino]Methyl]Amino]Benzoate; Trisodium 2-[1-[[4-[4-[[2-(4-Acetamido-2-Carboxylato-Phenyl)Azo-3-Keto-Butanoyl]Amino]-3-Methyl-Phenyl]-2-Methyl-Phenyl]Carbamoyl]-2-Keto-Propyl]Azo-5-[(4-Sulfonatophenyl)Carbamoylamino]Benzoate
• Molecular Formula: C₄₅H₃₈N₉Na₃O₁₃S
• Molecular Weight: 1013.88
• CAS Registry Number: 104744-49-2
• SMILES: C1=C(C(=CC=C1C3=CC=C(NC(=O)C(N=NC2=CC=C(NC(=O)C)C=C2C([O-])=O)C(=O)C)C(=C3)C)NC(=O)C(N=NC5=CC=C(NC(=O)NC4=CC=C([S]([O-])(=O)=O)C=C4)C=C5C([O-])=O)C(=O)C)C.[Na+].[Na+].[Na+]
• InChI: 1S/C45H41N9O13S.3Na/c1-22-18-27(6-14-35(22)49-41(58)39(24(3)55)53-51-37-16-10-30(46-26(5)57)20-33(37)43(60)61)28-7-15-36(23(2)19-28)50-42(59)40(25(4)56)54-52-38-17-11-31(21-34(38)44(62)63)48-45(64)47-29-8-12-32(13-9-29)68(65,66)67;;;/h6-21,39-40H,1-5H3,(H,46,57)(H,49,58)(H,50,59)(H,60,61)(H,62,63)(H2,47,48,64)(H,65,66,67);;;/q;3*+1/p-3
• InChIKey: XFPDJDWDAYFSSF-UHFFFAOYSA-K