Acetylcholine bromide

C7H16BrNO2CAS 66-23-9226.11 g/mol

Open in Covalent MOL file
OON+Br−
EsterQuaternary ammonium

Properties

Molecular formula
C7H16BrNO2
Molar mass
226.11 g/mol
Exact mass
225.0364 Da
Melting point
146 °C
logP
-2.74Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
3

Hazards

Warning
Irritant (GHS07)

Aggregated from 39 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
66-23-9
SMILES
CC(=O)OCC[N+](C)(C)C.[Br-]
InChIKey
ZEHGKSPCAMLJDC-UHFFFAOYSA-M
InChI
InChI=1S/C7H16NO2.BrH/c1-7(9)10-6-5-8(2,3)4;/h5-6H2,1-4H3;1H/q+1;/p-1

Weigh it out

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

Names and synonyms

12 names
  • Ethanaminium, 2-(acetyloxy)-N,N,N-trimethyl-, bromide (1:1)
  • Choline acetate (ester), bromide
  • Ethanaminium, 2-(acetyloxy)-N,N,N-trimethyl-, bromide
  • Choline, acetyl-, bromide
  • Pragmoline
  • Tonocholin B
  • Acetylcholine bromhydrate
  • N,N,N-Trimethyl-2-acetoxyethylammonium bromide
  • Acetylcholine hydrobromide
  • Trimethyl(2-acetoxyethyl)ammonium bromide
  • (2-Acetyloxyethyl)trimethylammonium bromide
  • [2-(Acetyloxy)ethyl]trimethylazanium bromide

Work with Acetylcholine bromide

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.

Acetylcholine chloride60-31-1Salt Acetylcholine perchlorate927-86-6Salt Acetylcholine iodide2260-50-6Salt

Similar compounds

Glycol diacetate111-55-756 % similar 1,3-Diacetoxypropane628-66-052 % similar Butylene glycol diacetate628-67-152 % similar 1,8-Diacetoxy-3,6-dioxaoctane111-21-750 % similar Hexylene glycol diacetate6222-17-950 % similar Oxydiethylene acetate628-68-250 % similar 1,5-Diacetoxypentane6963-44-650 % similar Succinylcholine chloride71-27-248 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook