Butyrylcholine chloride

C9H20ClNO2CAS 2963-78-2209.71 g/mol

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OON+Cl−
EsterQuaternary ammonium

Properties

Molecular formula
C9H20ClNO2
Molar mass
209.71 g/mol
Exact mass
209.1183 Da
logP
-1.96Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
5

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
2963-78-2
SMILES
CCCC(=O)OCC[N+](C)(C)C.[Cl-]
InChIKey
VCOBYGVZILHVOO-UHFFFAOYSA-M
InChI
InChI=1S/C9H20NO2.ClH/c1-5-6-9(11)12-8-7-10(2,3)4;/h5-8H2,1-4H3;1H/q+1;/p-1

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Names and synonyms

4 names
  • Ethanaminium, N,N,N-trimethyl-2-(1-oxobutoxy)-, chloride (1:1)
  • Choline, chloride, butyrate
  • Ethanaminium, N,N,N-trimethyl-2-(1-oxobutoxy)-, chloride
  • Butyric acid, ester with choline chloride

Work with Butyrylcholine 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.

Butyrylcholine iodide2494-56-6Salt

Similar compounds

Succinylcholine chloride71-27-280 % similar Lauroylcholine chloride25234-60-077 % similar Succinylcholine chloride dihydrate6101-15-173 % similar Propyl butyrate105-66-858 % similar Acetylcholine chloride60-31-156 % similar Butyl butyrate109-21-755 % similar Pentyl butyrate540-18-153 % similar Octyl butyrate110-39-451 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

tert-Butyl (2S)-2-aminopentanoate hydrochloride119483-47-5 tert-Butyl (2S)-2-amino-3-methylbutanoate hydrochloride13518-40-6 7-Aminoheptanoic acid ethyl ester hydrochloride29840-65-1 3-(N-Methylpentylamino)propionic acid hydrochloride625120-81-2 (S)-2-Ethylbutyl 2-aminopropanoate hydrochloride946511-97-3

Elsewhere

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