2,3-Dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium
PubChem CID: 6917812
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 42.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 516.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,3-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium, chloride, dihydrate |
| Prediction Hob | 1.0 |
| Molecular Formula | C21H22ClNO6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PQPVLDHNJRFDHC-UHFFFAOYSA-M |
| Fcsp3 | 0.1904761904761904 |
| Logs | -7.797 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.639 |
| Compound Name | 2,3-Dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium, chloride, dihydrate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 419.114 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 419.114 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 419.9 |
| Covalent Unit Count | 4.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.561348544827587 |
| Inchi | InChI=1S/C21H18NO4.ClH.2H2O/c1-22-10-13-7-17(23-2)18(24-3)8-15(13)14-5-4-12-6-19-20(26-11-25-19)9-16(12)21(14)22, , , /h4-10H,11H2,1-3H3, 1H, 2*1H2/q+1, , , /p-1 |
| Smiles | C[N+]1=CC2=CC(=C(C=C2C3=C1C4=CC5=C(C=C4C=C3)OCO5)OC)OC.O.O.[Cl-] |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Zanthoxylum Cuspidatum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Zanthoxylum Nitidum (Plant) Rel Props:Source_db:cmaup_ingredients