Acetylcholine iodide

C₇H₁₆INO₂CAS 2260-50-6273.11 g/mol

Open in Covalent MOL file

Ester Quaternary ammonium

Properties

Molecular formula: C₇H₁₆INO₂
Molar mass: 273.11 g/mol
Exact mass: 273.0226 Da
Density: 1.43 g/mL
Melting point: 160–162 °C
logP: -2.74Crippen estimate
Polar surface area: 26.3 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 3

Hazards

Warning

H302 Harmful if swallowed81.6% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation98% of notifiers

Aggregated from 49 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

2260-50-6

SMILES

CC(=O)OCC[N+](C)(C)C.[I-]

InChIKey

SMBBQHHYSLHDHF-UHFFFAOYSA-M

InChI

InChI=1S/C7H16NO2.HI/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 and density.

Names and synonyms

5 names

Ethanaminium, 2-(acetyloxy)-N,N,N-trimethyl-, iodide (1:1)
Choline acetate (ester), iodide
Ethanaminium, 2-(acetyloxy)-N,N,N-trimethyl-, iodide
Choline, acetyl-, iodide
2-(Dimethylamino)ethyl acetate methiodide

Work with Acetylcholine 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

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 bromide66-23-9Salt Acetylcholine perchlorate927-86-6Salt

Similar compounds

Glycol diacetate111-55-756 % similar Butyrylcholine iodide2494-56-656 % similar 1,3-Diacetoxypropane628-66-052 % similar Butylene glycol diacetate628-67-152 % similar Benzoylcholine iodide17518-43-351 % similar 1,8-Diacetoxy-3,6-dioxaoctane111-21-750 % similar Hexylene glycol diacetate6222-17-950 % similar Oxydiethylene acetate628-68-250 % similar

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

Elsewhere

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