chempirical

O-Cresolphthalein complexone

C32H32N2O12CAS 2411-89-4636.61 g/mol

Open in Covalent MOL file
HONOHOOHOOONOHOOHOHO
Carboxylic acidEsterLactonePhenolTertiary amine

Properties

Molecular formula
C32H32N2O12
Molar mass
636.61 g/mol
Exact mass
636.1955 Da
logP
2.12Crippen estimate
Polar surface area
222.4 Ų
H-bond donors / acceptors
6 / 10
Rotatable bonds
14

Identifiers

CAS number
2411-89-4
SMILES
Cc1cc(C2(c3cc(C)c(O)c(CN(CC(=O)O)CC(=O)O)c3)OC(=O)c3ccccc32)cc(CN(CC(=O)O)CC(=O)O)c1O
InChIKey
IYZPEGVSBUNMBE-UHFFFAOYSA-N
InChI
InChI=1S/C32H32N2O12/c1-17-7-21(9-19(29(17)43)11-33(13-25(35)36)14-26(37)38)32(24-6-4-3-5-23(24)31(45)46-32)22-8-18(2)30(44)20(10-22)12-34(15-27(39)40)16-28(41)42/h3-10,43-44H,11-16H2,1-2H3,(H,35,36)(H,37,38)(H,39,40)(H,41,42)

Weigh it out

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

Names and synonyms

13 names · show all
  • Glycine, N,N′-[(3-oxo-1(3H)-isobenzofuranylidene)bis[(6-hydroxy-5-methyl-3,1-phenylene)methylene]]bis[N-(carboxymethyl)-
  • Phenolphthalein, 3′,3′′-bis[[bis(carboxymethyl)amino]methyl]-5′,5′′-dimethyl-
  • N,N′-[(3-Oxo-1(3H)-isobenzofuranylidene)bis[(6-hydroxy-5-methyl-3,1-phenylene)methylene]]bis[N-(carboxymethyl)glycine]
  • Cresolphthalein complexon
  • o-Cresolphthalein complexon
  • Cresolphthalexon
  • o-Cresolphthalexon
  • 3,3′-Bis[N,N-di(carboxymethyl)aminomethyl]-o-cresolphthalein
  • Phthalein complexone
  • o-Cresolphthalexone
  • 3,3′-Bis[N,N-bis(carboxymethyl)aminomethyl]-o-cresolphthalein
  • NSC 298195
  • 2-[[5-[1-[3-[[Carboxylatomethyl(carboxymethyl)azaniumyl]methyl]-4-hydroxy-5-methylphenyl]-3-oxo-2-benzofuran-1-yl]-2-hydroxy-3-methylphenyl]methyl-(carboxymethyl)azaniumyl]acetate

Work with O-Cresolphthalein complexone

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 orange1611-35-467 % similar Calcein1461-15-060 % similar O-Cresolphthalein596-27-053 % similar Xylenol orange tetrasodium salt3618-43-750 % similar Tetrabromophenolphthalein76-62-050 % similar Alizarin complexone3952-78-147 % similar P-Xylenolphthalein50984-88-847 % similar Phenolphthalein77-09-844 % similar

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

Elsewhere

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