O-Methylptelefolonium
PubChem CID: 148759
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| Compound Synonyms | O-Methylptelefolonium, 52768-97-5, C10732, 4,6,8-trimethoxy-9-methyl-2-prop-1-en-2-yl-2,3-dihydrofuro[2,3-b]quinolin-9-ium, AC1L3XQK, CHEBI:7687, DTXSID70276417, Q27107560, 2-isopropenyl-4,6,8-trimethoxy-9-methyl-2,3-dihydrofuro[2,3-b]quinolin-9-ium |
|---|---|
| Topological Polar Surface Area | 40.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 443.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,6,8-trimethoxy-9-methyl-2-prop-1-en-2-yl-2,3-dihydrofuro[2,3-b]quinolin-9-ium |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Molecular Formula | C18H22NO4+ |
| Prediction Swissadme | 1.0 |
| Inchi Key | GZDGTOJAUNXBGU-UHFFFAOYSA-N |
| Fcsp3 | 0.3888888888888889 |
| Logs | -4.669 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.516 |
| Compound Name | O-Methylptelefolonium |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 316.155 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 316.155 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 316.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.65208087826087 |
| Inchi | InChI=1S/C18H22NO4/c1-10(2)14-9-13-17(22-6)12-7-11(20-4)8-15(21-5)16(12)19(3)18(13)23-14/h7-8,14H,1,9H2,2-6H3/q+1 |
| Smiles | CC(=C)C1CC2=C(C3=C(C(=CC(=C3)OC)OC)[N+](=C2O1)C)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ephedra Intermedia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ephedra Sinica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Equisetum Hyemale (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Ptelea Trifoliata (Plant) Rel Props:Source_db:cmaup_ingredients