Methylthymol Blue tetrasodium salt
[CAS# 4310-80-9]

Identification

• Name: Methylthymol Blue tetrasodium salt
• Synonyms: Tetrasodium 2-[[5-[3-[3-[[Bis(2-Oxido-2-Oxo-Ethyl)Amino]Methyl]-4-Hydroxy-5-Isopropyl-2-Methyl-Phenyl]-1,1-Dioxo-Benzo[C]Oxathiol-3-Yl]-2-Hydroxy-3-Isopropyl-6-Methyl-Phenyl]Methyl-(2-Oxido-2-Oxo-Ethyl)Amino]Acetate; Tetrasodium 2-[[5-[3-[3-[[Bis(2-Oxido-2-Oxoethyl)Amino]Methyl]-4-Hydroxy-5-Isopropyl-2-Methylphenyl]-1,1-Dioxo-3-Benzo[C]Oxathiolyl]-2-Hydroxy-3-Isopropyl-6-Methylphenyl]Methyl-(2-Oxido-2-Oxoethyl)Amino]Acetate; Tetrasodium 2-[[5-[3-[3-[[Bis(2-Keto-2-Oxido-Ethyl)Amino]Methyl]-4-Hydroxy-5-Isopropyl-2-Methyl-Phenyl]-1,1-Diketo-Benzo[C]Oxathiol-3-Yl]-2-Hydroxy-3-Isopropyl-6-Methyl-Benzyl]-(2-Keto-2-Oxido-Ethyl)Amino]Acetate
• Molecular Formula: C₃₇H₄₀N₂Na₄O₁₃S
• Molecular Weight: 844.75
• CAS Registry Number: 4310-80-9
• SMILES: C4=C(C3(C1=CC(=C(C(=C1C)CN(CC(=O)[O-])CC(=O)[O-])O)C(C)C)C2=C(C=CC=C2)[S](O3)(=O)=O)C(=C(C(=C4C(C)C)O)CN(CC(=O)[O-])CC(=O)[O-])C.[Na+].[Na+].[Na+].[Na+]
• InChI: 1S/C37H44N2O13S.4Na/c1-19(2)23-11-28(21(5)25(35(23)48)13-38(15-31(40)41)16-32(42)43)37(27-9-7-8-10-30(27)53(50,51)52-37)29-12-24(20(3)4)36(49)26(22(29)6)14-39(17-33(44)45)18-34(46)47;;;;/h7-12,19-20,48-49H,13-18H2,1-6H3,(H,40,41)(H,42,43)(H,44,45)(H,46,47);;;;/q;4*+1/p-4
• InChIKey: DIZZDZCUMBBRSG-UHFFFAOYSA-J

Properties

• Boiling point: 891.6°C at 760 mmHg (Cal.)
• Flash point: 493°C (Cal.)