chempirical

Butyrylcholine iodide

C9H20INO2CAS 2494-56-6301.17 g/mol

Open in Covalent MOL file
OON+I−
EsterQuaternary 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 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
5

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

Similar compounds

Butyrylcholine chloride2963-78-281 % similar 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

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook