Acetylcholine

C₇H₁₆NO₂+ — CID 187

About Acetylcholine

Acetylcholine (PubChem CID 187) has the molecular formula C₇H₁₆NO₂+ and a molecular weight of 146.21 g/mol. Its IUPAC name is 2-acetyloxyethyl(trimethyl)azanium.

Molecular Properties

• Compound Name: Acetylcholine
• PubChem CID: 187
• Molecular Formula: C₇H₁₆NO₂+
• Molecular Weight: 146.21 g/mol
• Exact Mass: 146.12
• IUPAC Name: 2-acetyloxyethyl(trimethyl)azanium
• SMILES: CC(=O)OCC[N+](C)(C)C
• InChI: InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1
• InChIKey: OIPILFWXSMYKGL-UHFFFAOYSA-N
• XLogP: 0.26
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 10
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	146.21
LogP ≤ 5	0.26
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 Acetylcholine?

The IUPAC name of Acetylcholine (CID 187) is 2-acetyloxyethyl(trimethyl)azanium.

What is the SMILES notation for Acetylcholine?

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

What is the InChIKey of Acetylcholine?

The InChIKey is OIPILFWXSMYKGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1.

What are the key properties of Acetylcholine?

Acetylcholine has a molecular weight of 146.21 g/mol, XLogP of 0.26, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for Acetylcholine is sourced from PubChem (CID 187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 187 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 65 — approved-drug record (CC BY-SA 4.0)

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