Methacholine

C₈H₁₈NO₂+ — CID 1993

About Methacholine

Methacholine (PubChem CID 1993) has the molecular formula C₈H₁₈NO₂+ and a molecular weight of 160.24 g/mol. Its IUPAC name is 2-acetyloxypropyl(trimethyl)azanium.

Molecular Properties

• Compound Name: Methacholine
• PubChem CID: 1993
• Molecular Formula: C₈H₁₈NO₂+
• Molecular Weight: 160.24 g/mol
• Exact Mass: 160.13
• IUPAC Name: 2-acetyloxypropyl(trimethyl)azanium
• SMILES: CC(=O)OC(C)C[N+](C)(C)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
• XLogP: 0.64
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 11
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	160.24
LogP ≤ 5	0.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Methacholine?

The IUPAC name of Methacholine (CID 1993) is 2-acetyloxypropyl(trimethyl)azanium.

What is the SMILES notation for Methacholine?

The canonical SMILES for Methacholine is CC(=O)OC(C)C[N+](C)(C)C.

What is the InChIKey of Methacholine?

The InChIKey is NZWOPGCLSHLLPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18NO2/c1-7(11-8(2)10)6-9(3,4)5/h7H,6H2,1-5H3/q+1.

What are the key properties of Methacholine?

Methacholine has a molecular weight of 160.24 g/mol, XLogP of 0.64, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for Methacholine is sourced from PubChem (CID 1993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 1993 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 1726 — approved-drug record (CC BY-SA 4.0)

How this page is built: methodology · editorial policy & corrections.