Tetrasodium 2,2'-[({3-[(3-{[(Carboxylatomethyl)(Carboxymethyl)Amino]Methyl}-4-Hydroxy-2,5-Dimethylphenyl)(2-Sulfonatophenyl)Methylene]-2,5-Dimethyl-6-Oxo-1,4-Cyclohexadien-1-Yl}Methyl)Imino]Diacetate
[CAS# 29412-85-9]

Identification

• Name: Tetrasodium 2,2'-[({3-[(3-{[(Carboxylatomethyl)(Carboxymethyl)Amino]Methyl}-4-Hydroxy-2,5-Dimethylphenyl)(2-Sulfonatophenyl)Methylene]-2,5-Dimethyl-6-Oxo-1,4-Cyclohexadien-1-Yl}Methyl)Imino]Diacetate
• Synonyms: Methylxylenol Blue
• Molecular Formula: C₃₃H₃₂N₂Na₄O₁₃S
• Molecular Weight: 788.64
• CAS Registry Number: 29412-85-9
• SMILES: Cc1cc(c(c(c1O)CN(CC(=O)O)CC(=O)[O-])C)/C(=C\2/C=C(C(=O)C(=C2C)CN(CC(=O)[O-])CC(=O)[O-])C)/c3ccccc3S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]
• InChI: 1S/C33H36N2O13S.4Na/c1-17-9-22(19(3)24(32(17)44)11-34(13-27(36)37)14-28(38)39)31(21-7-5-6-8-26(21)49(46,47)48)23-10-18(2)33(45)25(20(23)4)12-35(15-29(40)41)16-30(42)43;;;;/h5-10,44H,11-16H2,1-4H3,(H,36,37)(H,38,39)(H,40,41)(H,42,43)(H,46,47,48);;;;/q;4*+1/p-4/b31-23-
• InChIKey: XCUCKXDTYRZIEW-YCFWGKCYSA-J

Properties

• Refractive index: (Cal.)