2,3,9-Trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-4,10-diol
PubChem CID: 15377960
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| Compound Synonyms | CHEMBL5425587, BDBM50633755 |
|---|---|
| Topological Polar Surface Area | 72.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 491.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,3,9-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-4,10-diol |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C20H20NO5+ |
| Prediction Swissadme | 0.0 |
| Inchi Key | XREHKJMMHNBWDC-UHFFFAOYSA-O |
| Fcsp3 | 0.25 |
| Logs | -4.082 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.15 |
| Compound Name | 2,3,9-Trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-4,10-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 354.134 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 354.134 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 354.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.228653015384616 |
| Inchi | InChI=1S/C20H19NO5/c1-24-17-9-13-12(18(23)20(17)26-3)6-7-21-10-14-11(8-15(13)21)4-5-16(22)19(14)25-2/h4-5,8-10H,6-7H2,1-3H3,(H-,22,23)/p+1 |
| Smiles | COC1=C(C(=C2CC[N+]3=C(C2=C1)C=C4C=CC(=C(C4=C3)OC)O)O)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Annona Squamosa (Plant) Rel Props:Source_db:cmaup_ingredients