Butyrylthiocholine iodide

C₉H₂₀INOSCAS 1866-16-6317.23 g/mol

Open in Covalent MOL file

Quaternary ammonium Sulfide

Properties

Molecular formula: C₉H₂₀INOS
Molar mass: 317.23 g/mol
Exact mass: 317.0310 Da
Melting point: 173 °C
logP: -1.24Crippen estimate
Polar surface area: 17.1 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 irritation97.8% of notifiers

Aggregated from 46 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

1866-16-6

SMILES

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

InChIKey

WEQAAFZDJROSBF-UHFFFAOYSA-M

InChI

InChI=1S/C9H20NOS.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

7 names

Ethanaminium, N,N,N-trimethyl-2-[(1-oxobutyl)thio]-, iodide (1:1)
Ammonium, (2-mercaptoethyl)trimethyl-, iodide, butyrate
Ethanaminium, N,N,N-trimethyl-2-[(1-oxobutyl)thio]-, iodide
(2-Mercaptoethyl)trimethylammonium iodide, butyrate
Butyric acid, thio-, S-ester with (2-mercaptoethyl)trimethylammonium iodide
S-Butyrylthiocholine iodide
2-(Butyrylthio)-N,N,N-trimethylethanaminium iodide

Work with Butyrylthiocholine 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

Acetylthiocholine iodide1866-15-554 % similar Butyrylcholine iodide2494-56-653 % similar Acetylthiocholine bromide25025-59-642 % similar Acetylthiocholine chloride6050-81-342 % similar Butyrylcholine chloride2963-78-241 % similar S-Methyl butanethioate2432-51-141 % similar Acetylcholine iodide2260-50-636 % similar Lauroylcholine chloride25234-60-035 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook