[2-(acetyloxy)propyl]trimethylazanium

• ChemBase ID: 4446
• Molecular Formular: C8H18NO2+
• Molecular Mass: 160.23402
• Monoisotopic Mass: 160.13375382
• SMILES: CC(C[N+](C)(C)C)OC(=O)C
• Canonical SMILES: CC(C[N+](C)(C)C)OC(=O)C
• InChI: InChI=1S/C8H18NO2/c1-7(11-8(2)10)6-9(3,4)5/h7H,6H2,1-5H3/q+1
• InChIKey: NZWOPGCLSHLLPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(acetyloxy)propyl]trimethylazanium
• IUPAC Traditional name: methacholine
• Brand Name: Provocholine
• Synonyms: Methacholine

Database IDs

• CAS Number: 55-92-5
• PubChem SID: 160967878; 99443261
• PubChem CID: 1993

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -3.8045688
• LogD (pH = 7.4): -3.8045688
• Log P: -3.8045688
• Molar Refractivity: 55.7643 cm^3
• Polarizability: 17.698172 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -2.66
• LOG S: -3.46
• Solubility (Water): 6.78e-02 g/l

DETAILS

DrugBank - DB06709

• Drug Groups: approved
• Description: Methacholine acts as a non-selective muscarinic receptor agonist to stimulate the parasympathetic nervous system. It is most commonly used for diagnosing bronchial hyperreactivity, using the bronchial challenge test. Through this test, the drug causes bronchoconstriction and people with pre-existing airway hyperreactivity, such as asthmatics, will react to lower doses of drug.
• Indication: It is most commonly used for diagnosing bronchial hyperreactivity, using the bronchial challenge test.
• Pharmacology: Methacholine acts as a non-selective muscarinic receptor agonist to stimulate the parasympathetic nervous system. It is highly active at all of the muscarinic receptors
• External Links: Wikipedia