Sanguinarine | SBID = 407 | Compound |
Structure
Molecular Properties
| Interactions: | 10 | ||
| PubChem TPSA/Å2: | 40.8 | ||
| Ertl TPSA/Å2: | |||
| Hydrophilicity (PubChem XLogP): | 4.4 | ||
| 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: | 245.8 | ||
| Sum Formula: | C20H14NO4+ | ||
| M / g/mol: | 332.335 | ||
| Complexity: | 530.0 | ||
| Number of Conformers: | 1.0 |
Identifiers
- Tags: aromatic, cation, typical guest, charged
- Name: Sanguinarine
- Preferred Abbreviation: Sanguinarine
- IUPAC Name: 24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(24),2,4(8),9,11,13,15,17(21),22-nonaene
- CAS: 2447-54-3
- CID: 5154
- InChiKey: INVGWHRKADIJHF-UHFFFAOYSA-N
- InChi: InChI=1S/C20H14NO4/c1-21-8-15-12(4-5-16-20(15)25-10-22-16)13-3-2-11-6-17-18(24-9-23-17)7-14(11)19(13)21/h2-8H,9-10H2,1H3/q+1
- CanoSmiles: C[N+]1=C2C(=C3C=CC4=C(C3=C1)OCO4)C=CC5=CC6=C(C=C52)OCO6
- IsoSmiles: C[N+]1=C2C(=C3C=CC4=C(C3=C1)OCO4)C=CC5=CC6=C(C=C52)OCO6
