Acetylcholine | SBID = 360 | Compound |
Structure
Molecular Properties
| Interactions: | 18 | ||
| PubChem TPSA/Å2: | 26.3 | ||
| Ertl TPSA/Å2: | |||
| Hydrophilicity (PubChem XLogP): | 0.2 | ||
| Hydrophilicity (Cheng XLogP3): | |||
| Charge: | 1.0 | ||
| Number of H-Bond Donors: | 0.0 | ||
| Number of H-Bond Acceptors: | 2.0 | ||
| Number of Stereogenic Bonds (E/Z): | 0.0 | ||
| Number of Stereogenic Atoms (R/S): | 0.0 | ||
| 3D Volume/Å3: | 123.6 | ||
| Sum Formula: | C7H16NO2+ | ||
| M / g/mol: | 146.21 | ||
| Complexity: | 115.0 | ||
| Number of Conformers: | 10.0 |
Identifiers
- Tags: neurotransmitter, drug, cation, typical guest, charged
- Name: Acetylcholine
- Preferred Abbreviation: ACh
- IUPAC Name: 2-acetyloxyethyl(trimethyl)azanium
- CAS: 51-84-3
- CID: 187
- InChiKey: OIPILFWXSMYKGL-UHFFFAOYSA-N
- InChi: InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1
- CanoSmiles: CC(=O)OCC[N+](C)(C)C
- IsoSmiles: CC(=O)OCC[N+](C)(C)C
