Butyrylcholine iodide

C₉H₂₀INO₂CAS 2494-56-6301.17 g/mol

Open in Covalent MOL file

Ester Quaternary ammonium

Properties

Molecular formula: C₉H₂₀INO₂
Molar mass: 301.17 g/mol
Exact mass: 301.0539 Da
Melting point: 89–90 °C
logP: -1.96Crippen estimate
Polar surface area: 26.3 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 5

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

2494-56-6

SMILES

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

InChIKey

GALNBQVDMJRFGJ-UHFFFAOYSA-M

InChI

InChI=1S/C9H20NO2.HI/c1-5-6-9(11)12-8-7-10(2,3)4;/h5-8H2,1-4H3;1H/q+1;/p-1

Weigh it out

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

Names and synonyms

5 names

Ethanaminium, N,N,N-trimethyl-2-(1-oxobutoxy)-, iodide (1:1)
Choline, iodide, butyrate
Ethanaminium, N,N,N-trimethyl-2-(1-oxobutoxy)-, iodide
Butyric acid, ester with choline iodide
Butyrocholine iodide

Work with Butyrylcholine 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.

Butyrylcholine chloride2963-78-2Salt

Similar compounds

Succinylcholine chloride71-27-264 % similar Lauroylcholine chloride25234-60-063 % similar Succinylcholine chloride dihydrate6101-15-158 % similar Propyl butyrate105-66-858 % similar Acetylcholine iodide2260-50-656 % similar Butyl butyrate109-21-755 % similar Pentyl butyrate540-18-153 % similar Butyrylthiocholine iodide1866-16-653 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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