Methylthymol blue

tetrasodium;2-[[5-[3-[3-[[bis(carboxylatomethyl)amino]methyl]-4-hydroxy-2-methyl-5-propan-2-ylphenyl]-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]-2-hydroxy-6-methyl-3-propan-2-ylphenyl]methyl-(carboxylatomethyl)amino]acetate

CAS: 1945-77-3

Molecular Formula	`C37H40N2Na4O13S`
Molecular Weight	844.7 g/mol
Topological Polar Surface Area	259.0 A2
Hydrogen Bond Donors	2
Hydrogen Bond Acceptors	15
Rotatable Bonds	12
Exact Mass	844.1842
Heavy Atoms	57
Complexity	1300.0

Chemical Identifiers

CAS Number	1945-77-3
SMILES	`CC1=C(C=C(C(=C1CN(CC(=O)[O-])CC(=O)[O-])O)C(C)C)C2(C3=CC=CC=C3S(=O)(=O)O2)C4=C(C(=C(C(=C4)C(C)C)O)CN(CC(=O)[O-])CC(=O)[O-])C.[Na+].[Na+].[Na+].[Na+]`
InChIKey	`DIZZDZCUMBBRSG-UHFFFAOYSA-J`

📖 Product Overview

Methylthymol blue (CAS: 1945-77-3) is a chemical compound with molecular formula C37H40N2Na4O13S and molecular weight 844.7 g/mol. Its IUPAC systematic name is tetrasodium;2-[[5-[3-[3-[[bis(carboxylatomethyl)amino]methyl]-4-hydroxy-2-methyl-5-propan-2-ylphenyl]-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]-2-hydroxy-6-methyl-3-propan-2-ylphenyl]methyl-(carboxylatomethyl)amino]acetate. Topological Polar Surface Area 259.0 A2 Hydrogen Bond Donors 2 Hydrogen Bond Acceptors 15 Rotatable Bonds 12 Exact Mass 844.1842 Heavy Atoms 57 Complexity 1300.0 InChI Key: DIZZDZCUMBBRSG-UHFFFAOYSA-J. SMILES: CC1=C(C=C(C(=C1CN(CC(=O)[O-])CC(=O)[O-])O)C(C)C)C2(C3=CC=CC=C3S(=O)(=O)O2)C4=C(C(=C(C(=C4)C(C)C)O)CN(CC(=O)[O-])CC(=O)[O-])C.[Na+].[Na+].[Na+].[Na+].

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Frequently Asked Questions

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