chempirical

Methylthymol blue

C37H40N2Na4O13SCAS 1945-77-3844.75 g/mol

Open in Covalent MOL file
OHNO−OO−OOSOOHONO−OO−ONa+Na+Na+Na+
Carboxylic acidPhenolSulfonate esterTertiary amine

Properties

Molecular formula
C37H40N2Na4O13S
Molar mass
844.75 g/mol
Exact mass
844.1842 Da
logP
2.39Crippen estimate
Polar surface area
239.5 Ų
H-bond donors / acceptors
6 / 11
Rotatable bonds
16

Identifiers

CAS number
1945-77-3
SMILES
Cc1c(C2(c3cc(C(C)C)c(O)c(CN(CC([O-])=O)CC([O-])=O)c3C)OS(=O)(=O)c3ccccc23)cc(C(C)C)c(O)c1CN(CC([O-])=O)CC([O-])=O.[Na+].[Na+].[Na+].[Na+]
InChIKey
LGVVZVZPOQJZKT-UHFFFAOYSA-N
InChI
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);;;;

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

5 names
  • Glycine, N,N′-[(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[[6-hydroxy-2-methyl-5-(1-methylethyl)-3,1-phenylene]methylene]]bis[N-(carboxymethyl)-, sodium salt (1:4)
  • Acetic acid, [3H-2,1-benzoxathiol-3-ylidenebis[(6-hydroxy-5-isopropyl-2-methyl-m-phenylene)methylenenitrilo]]tetra-, S,S-dioxide, tetrasodium salt
  • Glycine, N,N′-[3H-2,1-benzoxathiol-3-ylidenebis[[6-hydroxy-2-methyl-5-(1-methylethyl)-3,1-phenylene]methylene]]bis[N-(carboxymethyl)-, S,S-dioxide, tetrasodium salt
  • Glycine, N,N′-[(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[[6-hydroxy-2-methyl-5-(1-methylethyl)-3,1-phenylene]methylene]]bis[N-(carboxymethyl)-, tetrasodium salt
  • 3H-2,1-Benzoxathiole, glycine deriv.

Work with Methylthymol blue

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Xylenol orange tetrasodium salt3618-43-761 % similar Bromthymol blue sodium34722-90-258 % similar Bromothymol blue76-59-557 % similar Thymol blue sodium salt62625-21-249 % similar Thymol blue76-61-947 % similar Xylenol orange1611-35-444 % similar Bromocresol green76-60-844 % similar Eriochrome cyanine R3564-18-942 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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