Acetylcholine perchlorate

C₇H₁₆ClNO₆CAS 927-86-6245.66 g/mol

Open in Covalent MOL file

Ester Quaternary ammonium

Properties

Molecular formula: C₇H₁₆ClNO₆
Molar mass: 245.66 g/mol
Exact mass: 245.0666 Da
logP: -4.50Crippen estimate
Polar surface area: 118.5 Å²
H-bond donors / acceptors: 0 / 6
Rotatable bonds: 3

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation97.5% of notifiers

Aggregated from 40 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

927-86-6

SMILES

CC(=O)OCC[N+](C)(C)C.[O-][Cl+3]([O-])([O-])[O-]

InChIKey

SHIQLFRCVFUYEK-UHFFFAOYSA-M

InChI

InChI=1S/C7H16NO2.ClHO4/c1-7(9)10-6-5-8(2,3)4;2-1(3,4)5/h5-6H2,1-4H3;(H,2,3,4,5)/q+1;/p-1

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Names and synonyms

4 names

Ethanaminium, 2-(acetyloxy)-N,N,N-trimethyl-, perchlorate (1:1)
Choline acetate (ester), perchlorate
Ethanaminium, 2-(acetyloxy)-N,N,N-trimethyl-, perchlorate
Choline, acetyl-, perchlorate

Work with Acetylcholine perchlorate

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 iodide2260-50-6Salt

Similar compounds

Glycol diacetate111-55-750 % similar 1,3-Diacetoxypropane628-66-047 % similar Butylene glycol diacetate628-67-147 % similar 1,8-Diacetoxy-3,6-dioxaoctane111-21-745 % similar Hexylene glycol diacetate6222-17-945 % similar Oxydiethylene acetate628-68-245 % similar 1,5-Diacetoxypentane6963-44-645 % similar Succinylcholine chloride71-27-244 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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