2-Hydroxy-1-methoxy-12-methyl[1,3]benzodioxolo[5,6-c]phenanthridine-12-ium
PubChem CID: 5318563
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| Compound Synonyms | 51059-64-4, Fararidine, 2-Hydroxy-1-methoxy-12-methyl[1,3]benzodioxolo[5,6-c]phenanthridine-12-ium, Decarinium, CHEMBL1187176, DTXSID501318497, NSC241353, NSC-241353, DB-228097, [1,3]benzodioxolo[5,6-c]phenanthridinium, 2-hydroxy-1-methoxy-12-methyl-, 1-methoxy-12-methyl-[1,3]benzodioxolo[6,5-c]phenanthridin-12-ium-2-ol |
|---|---|
| Topological Polar Surface Area | 51.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 502.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-methoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-2-ol |
| Prediction Hob | 0.0 |
| Xlogp | 4.3 |
| Molecular Formula | C20H16NO4+ |
| Prediction Swissadme | 0.0 |
| Inchi Key | TXASKRGBMHFMPT-UHFFFAOYSA-O |
| Fcsp3 | 0.15 |
| Logs | -3.593 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.344 |
| Compound Name | 2-Hydroxy-1-methoxy-12-methyl[1,3]benzodioxolo[5,6-c]phenanthridine-12-ium |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 334.108 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 334.108 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 334.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.0366762000000005 |
| Inchi | InChI=1S/C20H15NO4/c1-21-9-15-12(5-6-16(22)20(15)23-2)13-4-3-11-7-17-18(25-10-24-17)8-14(11)19(13)21/h3-9H,10H2,1-2H3/p+1 |
| Smiles | C[N+]1=C2C(=C3C=CC(=C(C3=C1)OC)O)C=CC4=CC5=C(C=C42)OCO5 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Zanthoxylum Nitidum (Plant) Rel Props:Source_db:cmaup_ingredients