Acetylthiocholine bromide

C₇H₁₆BrNOSCAS 25025-59-6242.18 g/mol

Open in Covalent MOL file

Quaternary ammonium Sulfide

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 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 3

Hazards

Warning

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

Aggregated from the 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

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

Weigh it out

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

Names and synonyms

7 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
2-Acetylthioethyltrimethylammonium 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

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.

Acetylthiocholine iodide1866-15-5Salt Acetylthiocholine chloride6050-81-3Salt

Similar compounds

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 Trimethylpropylammonium bromide2650-50-237 % similar Trimethyl(2-hydroxyethyl)ammonium bromide1927-06-635 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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