chempirical

Benzoylcholine iodide

C12H18INO2CAS 17518-43-3335.19 g/mol

Open in Covalent MOL file
N+OOI−
EsterQuaternary ammonium

Properties

Molecular formula
C12H18INO2
Molar mass
335.19 g/mol
Exact mass
335.0382 Da
Melting point
243–244 °C (decomposes)
logP
-1.45Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
4

Identifiers

CAS number
17518-43-3
SMILES
C[N+](C)(C)CCOC(=O)c1ccccc1.[I-]
InChIKey
XILQCEGWGBSDSH-UHFFFAOYSA-M
InChI
InChI=1S/C12H18NO2.HI/c1-13(2,3)9-10-15-12(14)11-7-5-4-6-8-11;/h4-8H,9-10H2,1-3H3;1H/q+1;/p-1

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

Names and synonyms

5 names
  • Ethanaminium, 2-(benzoyloxy)-N,N,N-trimethyl-, iodide (1:1)
  • Choline, iodide, benzoate
  • Ethanaminium, 2-(benzoyloxy)-N,N,N-trimethyl-, iodide
  • 2-(Trimethylammonio)ethyl benzoate iodide
  • 2-(Benzoyloxy)-N,N,N-trimethylethanaminium iodide

Reactions

Work with Benzoylcholine iodide

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

Benzoylcholine chloride2964-09-283 % similar Propyl benzoate2315-68-657 % similar Di-O-benzoyldiethylene glycol120-55-856 % similar Phenylethyl benzoate94-47-354 % similar Butyl benzoate136-60-754 % similar 2-Chloroethyl benzoate939-55-953 % similar Pentyl benzoate2049-96-953 % similar 2-Dimethylaminoethyl benzoate2208-05-153 % similar

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

Elsewhere

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