[5-[(E)-3-phenylprop-2-enyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methanol
Formula:C19H28NO
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[5-[(E)-3-phenylprop-2-enyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methanol is a drug-like molecule.
| MolName | [5-[(E)-3-phenylprop-2-enyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methanol |
| MolecularFormula | C19H28NO |
| Smiles | OCC1C(CCCC2)[N+]2(C/C=C/c2ccccc2)CCC1 |
| InChI | InChI=1S/C19H28NO/c21-16-18-11-7-15-20(13-5-4-12-19(18)20)14-6-10-17-8-2-1-3-9-17/h1-3,6,8-10,18-19,21H,4-5,7,11-16H2/q+1 |
| InChIK | DQDGHVIJYQKOOP-UHFFFAOYSA-N |
| TotalMolweight | 286.437 |
| Molweight | 286.437 |
| MonoisotopicMass | 286.217089 |
| CLogP | 0.2903 |
| CLogS | -3.025 |
| H Acceptors | 2 |
| H Donors | 1 |
| TotalSurfaceArea | 233.83 |
| Relative PSA | 0.023436 |
| PolarSurfaceArea | 20.23 |
| Druglikeness | -6.9706 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | quart. ammonium |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 2 |
| Electronegative Atoms | 2 |
| StereoCenters | 3 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 13 |
| Symmetricatoms | 2 |
| Amines | 1 |
| AlkylAmines | 1 |
| StereoCon | unknown chirality |
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1 - [5-[(E)-3-phenylprop-2-enyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methanol | 2 - [5-[(E)-3-phenylprop-2-enyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methanol
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