Coptisine | SBID = 404 | Compound |
Structure
Molecular Properties
| Interactions: | 5 | ||
| PubChem TPSA/Å2: | 40.8 | ||
| Ertl TPSA/Å2: | |||
| Hydrophilicity (PubChem XLogP): | 3.5 | ||
| Hydrophilicity (Cheng XLogP3): | |||
| Charge: | 1.0 | ||
| Number of H-Bond Donors: | 0.0 | ||
| Number of H-Bond Acceptors: | 4.0 | ||
| Number of Stereogenic Bonds (E/Z): | 0.0 | ||
| Number of Stereogenic Atoms (R/S): | 0.0 | ||
| 3D Volume/Å3: | 235.7 | ||
| Sum Formula: | C19H14NO4+ | ||
| M / g/mol: | 320.324 | ||
| Complexity: | 502.0 | ||
| Number of Conformers: | 1.0 |
Identifiers
- Tags: aromatic, cation, typical guest, charged
- Name: Coptisine
- Preferred Abbreviation: Coptisine
- IUPAC Name: 5,7,17,19-tetraoxa-13-azoniahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-1(13),2,4(8),9,14,16(20),21,23-octaene
- CAS: 3486-66-6
- CID: 72322
- InChiKey: XYHOBCMEDLZUMP-UHFFFAOYSA-N
- InChi: InChI=1S/C19H14NO4/c1-2-16-19(24-10-21-16)14-8-20-4-3-12-6-17-18(23-9-22-17)7-13(12)15(20)5-11(1)14/h1-2,5-8H,3-4,9-10H2/q+1
- CanoSmiles: C1C[N+]2=C(C=C3C=CC4=C(C3=C2)OCO4)C5=CC6=C(C=C51)OCO6
- IsoSmiles: C1C[N+]2=C(C=C3C=CC4=C(C3=C2)OCO4)C5=CC6=C(C=C51)OCO6
