Benzoylcholine chloride

C₁₂H₁₈ClNO₂CAS 2964-09-2243.73 g/mol

Open in Covalent MOL file

Ester Quaternary ammonium

Properties

Molecular formula: C₁₂H₁₈ClNO₂
Molar mass: 243.73 g/mol
Exact mass: 243.1026 Da
Melting point: 200 °C
logP: -1.45Crippen estimate
Polar surface area: 26.3 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 4

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H332 Harmful if inhaled100% of notifiers

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, P501

Identifiers

CAS number

2964-09-2

SMILES

C[N+](C)(C)CCOC(=O)c1ccccc1.[Cl-]

InChIKey

QVFHQENRNSAHEK-UHFFFAOYSA-M

InChI

InChI=1S/C12H18NO2.ClH/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

Weigh it out

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

Names and synonyms

3 names

Ethanaminium, 2-(benzoyloxy)-N,N,N-trimethyl-, chloride (1:1)
Choline, chloride, benzoate
Ethanaminium, 2-(benzoyloxy)-N,N,N-trimethyl-, chloride

Work with Benzoylcholine chloride

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Benzoylcholine iodide17518-43-3Salt

Similar compounds

Propyl benzoate2315-68-657 % similar Di-O-benzoyldiethylene glycol120-55-856 % similar Phenylethyl benzoate94-47-354 % similar Butyl benzoate136-60-754 % similar 2-Bromoethyl benzoate939-54-853 % 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

Same formula

L-Valine benzyl ester hydrochloride2462-34-2 (1S)-4,5-Dimethoxy-1-[(methylamino)methyl]benzocyclobutane hydrochloride866783-13-3 (S)-Ethyl 2-amino-4-phenylbutanoate hydrochloride90891-21-7

Elsewhere

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