(6S,11R,12R)-6,11-dihydro-6,11-[1,2]epicyclopentapyrido[1,2-b]isoquinolin-5-ium | SBID = 652 | Compound |
Structure
Molecular Properties
| Interactions: | 2 | ||
| PubChem TPSA/Å2: | 3.9 | ||
| Ertl TPSA/Å2: | |||
| Hydrophilicity (PubChem XLogP): | 3.4 | ||
| Hydrophilicity (Cheng XLogP3): | |||
| Charge: | 1.0 | ||
| Number of H-Bond Donors: | 0.0 | ||
| Number of H-Bond Acceptors: | 0.0 | ||
| Number of Stereogenic Bonds (E/Z): | 0.0 | ||
| Number of Stereogenic Atoms (R/S): | 4.0 | ||
| 3D Volume/Å3: | 196.7 | ||
| Sum Formula: | C18H16N+ | ||
| M / g/mol: | 246.3 | ||
| Complexity: | 401.0 | ||
| Number of Conformers: | 2.0 |
Identifiers
- Tags: aromatic, cation, typical guest, charged
- Name: (6S,11R,12R)-6,11-dihydro-6,11-[1,2]epicyclopentapyrido[1,2-b]isoquinolin-5-ium
- Preferred Abbreviation: (6S,11R,12R)-6,11-dihydro-6,11-[1,2]epicyclopentapyrido[1,2-b]isoquinolin-5-ium
- IUPAC Name: 2-azoniapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13,17-heptaene
- CAS:
- CID: 423457
- InChiKey: AWBHBDOCUKJPFP-UHFFFAOYSA-N
- InChi: InChI=1S/C18H16N/c1-2-7-14-12(6-1)17-13-8-5-9-15(13)18(14)19-11-4-3-10-16(17)19/h1-8,10-11,13,15,17-18H,9H2/q+1
- CanoSmiles: C1C=CC2C1C3C4=CC=CC=C4C2C5=CC=CC=[N+]35
- IsoSmiles: C1C=CC2C1C3C4=CC=CC=C4C2C5=CC=CC=[N+]35
