Acetylcholine (C7H16NO2+): structure, properties and hazards

Names and identifiers

IUPAC name: 2-acetyloxyethyl(trimethyl)azanium
Synonyms: ACh, cholinergic neurotransmitter, O-Acetylcholine
+ 36 more
Choline acetate (ester), 2-acetyloxyethyl(trimethyl)azanium, 2-(Acetyloxy)-N,N,N-trimethylethanaminium, ethanaminium, 2-(acetyloxy)-N,N,N-trimethyl-, N9YNS0M02X, CHEBI:15355, [2-(acetyloxy)ethyl]trimethylazanium, 2-acetyloxyethyl-trimethylazanium, DTXSID8075334, (2-(acetyloxy)ethyl)trimethylazanium, Cusi, Acetilcolina, Fluoride, Acetylcholine, RefChem:5512, Hydroxide, Acetylcholine, Acetylcholine L Tartrate, L-Tartrate, Acetylcholine, DTXCID6040951, 200-128-9, Acetylcholine Picrate, Choline acetate, (2-Acetoxyethyl)trimethylammonium, Acetyl choline ion, Acetylcholinum, Acetyl choline cation, Ach, (2-Acetoxyethyl)trimetilammonium, Acetylcholine cation, BRN 1764436, CHEMBL667, 2-Acetoxy-N,N,N-trimethylethan-1-aminium, [3H]acetylcholine, 2-acetoxyethyl(trimethyl)ammonium;bromide, NCGC00018123-05, EINECS 200-128-9, UNII-N9YNS0M02X, Azetylcholin
Molecular formula: C₇H₁₆NO₂+
Empirical formula: C₇H₁₆NO₂
Molecular weight: 146.21 g/mol
Exact mass: 146.11810
CAS number: 51-84-3
PubChem CID: 187
Canonical SMILES: CC(=O)OCC[N+](C)(C)C
Isomeric 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
Molfile

Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.

Calculated

Heavy atoms: 10
Rings: 0
Aromatic rings: 0
Fraction sp³ carbons (Fsp3): 0.86
H-bond donors: 0
H-bond acceptors: 2
Rotatable bonds: 3 computed here · PubChem 4
TPSA (Å²): 26.3
Formal charge: 1
XLogP3: 0.2 PubChem
Complexity: 115 PubChem
Stereocenters: None
Double-bond geometry: None specified
Point group: C1 of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)

Elemental analysis

C57.50%
H11.03%
N9.58%
O21.88%

Isotope pattern

Each peak is a nominal mass with its abundance-weighted exact mass, as a percentage of the tallest, from IUPAC natural isotope abundances.

Computed from the structure with RDKit 2026.09 when this page was built, beside PubChem's own computed values from its record; where the two differ, both are shown.

Predicted

log P: 0.26 Crippen (Wildman and Crippen 1999)
log S (water solubility): -0.71 ESOL (Delaney 2004), log mol/L
Synthetic accessibility: 2.54 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

Molecular weight ≤ 500: 146.21
log P ≤ 5 (Crippen): 0.26
H-bond donors ≤ 5: 0
H-bond acceptors ≤ 10: 2

Passes all four rules.

¹³C NMR shifts, predicted

Predictions, not measurements; each names its method. A measured log P, where a source reports one, is under Physical properties.

Safety

No GHS hazard classification was found in the sources.

Safety data sheets on the supplier’s page: AKos Consulting & Solutions, CATO Research Chemicals Inc., Angene Chemical.

Always read the supplier’s safety data sheet before working with it.

Spectra

Experimental spectra held by these sources; each link opens the source's own record.

Literature

Reading PubChem, OpenAlex and GSRS…

Bioactivity

Reading ChEMBL…

References

[1]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
[2]NMRShiftDB · Linked only · via PubChem · retrieved 2026-10-14
[3]Human Metabolome Database (HMDB) · Linked only · via PubChem · retrieved 2026-10-14
[4]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
[5]MassBank Europe · Linked only · via PubChem · retrieved 2026-10-14
[6]MassBank of North America (MoNA) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
·Literature on PubChem

Data last updated 2026-10-14.

Similar structures

Butyl acetate 48%

Tanimoto similarity on Morgan fingerprints (radius 2) with RDKit 2026.09, at least 45%.