chempirical

Acetylthiocholine bromide

C7H16BrNOSCAS 25025-59-6242.18 g/mol

Open in Covalent MOL file
OSN+Br−
Quaternary ammoniumSulfide

Properties

Molecular formula
C7H16BrNOS
Molar mass
242.18 g/mol
Exact mass
241.0136 Da
Melting point
227 °C
logP
-2.02Crippen estimate
Polar surface area
17.1 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
3

Identifiers

CAS number
25025-59-6
SMILES
CC(=O)SCC[N+](C)(C)C.[Br-]
InChIKey
HQAPREJURVMGMB-UHFFFAOYSA-M
InChI
InChI=1S/C7H16NOS.BrH/c1-7(9)10-6-5-8(2,3)4;/h5-6H2,1-4H3;1H/q+1;/p-1

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Names and synonyms

6 names
  • Ethanaminium, 2-(acetylthio)-N,N,N-trimethyl-, bromide (1:1)
  • Ammonium, (2-mercaptoethyl)trimethyl-, bromide, acetate
  • Ethanaminium, 2-(acetylthio)-N,N,N-trimethyl-, bromide
  • (2-Mercaptoethyl)trimethylammonium bromide, acetate
  • Acetic acid, thio-, S-ester with (2-mercaptoethyl)trimethylammonium bromide
  • 2-(Acetylthio)-N,N,N-trimethylethanaminium bromide

Work with Acetylthiocholine bromide

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

Acetylthiocholine iodide1866-15-579 % similar Acetylthiocholine chloride6050-81-379 % similar S-Propyl thioacetate2307-10-048 % similar Acetylcholine bromide66-23-944 % similar Butyrylthiocholine iodide1866-16-642 % similar S-Ethyl thioacetate625-60-540 % similar Decamethonium bromide541-22-038 % similar Hexamethonium bromide55-97-038 % similar

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

Elsewhere

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