Molecular Identity
Methacholine
2-acetyloxypropyl(trimethyl)azanium
PubChem CID: 1993
Methacholine is a quaternary ammonium ion in which the nitrogen is substituted with three methyl groups and a 2-acetoxypropyl group. Parasympathomimetic bronchoconstrictor drug used in clinical diagnosis. It has a role as a vasodilator agent, a cholinergic agonist, a muscarinic agonist, a bronchoconstrictor agent and an epitope. It is a quaternary ammonium ion and an acetate ester.
2D Structure
Properties
C8H18NO2+
Molecular Formula
160.23
Molecular Weight
g/mol
160.1338
Exact Mass
Da
0.6
XLogP
Drug-like (Lipinski: < 5)
26.3
TPSA
Good oral absorption (< 140 A²)
0
H-Bond Donors
2
H-Bond Acceptors
138
Complexity
SMILES
Canonical SMILES
SMILES: CC(C[N+](C)(C)C)OC(=O)CIsomeric SMILES
SMILES: CC(C[N+](C)(C)C)OC(=O)CSynonyms(20)
methacholineAcetylmethylcholinebeta-Methylacetylcholine55-92-5Acetyl-beta-methylcholineMethacholine ionMethacholine cation03V657ZD3V2-acetyloxypropyl(trimethyl)azaniumCHEBI:6804DTXSID20469672-acetyloxypropyl-trimethylazanium[2-(acetyloxy)propyl]trimethylazanium(2-(acetyloxy)propyl)trimethylazaniumRefChem:156833
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to Methacholine
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