Choline | SBID = 1616 | Compound |
Structure
Molecular Properties
| Interactions: | 11 | ||
| PubChem TPSA/Å2: | 20.2 | ||
| Ertl TPSA/Å2: | |||
| Hydrophilicity (PubChem XLogP): | -0.4 | ||
| Hydrophilicity (Cheng XLogP3): | |||
| Charge: | 1.0 | ||
| Number of H-Bond Donors: | 1.0 | ||
| Number of H-Bond Acceptors: | 1.0 | ||
| Number of Stereogenic Bonds (E/Z): | 0.0 | ||
| Number of Stereogenic Atoms (R/S): | 0.0 | ||
| 3D Volume/Å3: | 91.3 | ||
| Sum Formula: | C5H14NO+ | ||
| M / g/mol: | 104.17 | ||
| Complexity: | 46.0 | ||
| Number of Conformers: | 1.0 |
Identifiers
- Tags: cation, typical guest, charged
- Name: Choline
- Preferred Abbreviation: Choline
- IUPAC Name: 2-hydroxyethyl(trimethyl)azanium
- CAS: 62-49-7
- CID: 305
- InChiKey: OEYIOHPDSNJKLS-UHFFFAOYSA-N
- InChi: InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1
- CanoSmiles: C[N+](C)(C)CCO
- IsoSmiles: C[N+](C)(C)CCO
