(3Z,5E)-1-benzyl-3,5-bis[(E)-3-phenylprop-2-enylidene]piperidin-1-ium-4-one
Formula:C30H28NO
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(3Z,5E)-1-benzyl-3,5-bis[(E)-3-phenylprop-2-enylidene]piperidin-1-ium-4-one is a drug-like molecule.
| MolName | (3Z,5E)-1-benzyl-3,5-bis[(E)-3-phenylprop-2-enylidene]piperidin-1-ium-4-one |
| MolecularFormula | C30H28NO |
| Smiles | O=C(/C(/C[NH+](Cc1ccccc1)C1)=C/C=C/c2ccccc2)/C1=C\C=C\c1ccccc1 |
| InChI | InChI=1S/C30H27NO/c32-30-28(20-10-18-25-12-4-1-5-13-25)23-31(22-27-16-8-3-9-17-27)24-29(30)21-11-19-26-14-6-2-7-15-26/h1-21H,22-24H2/p+1 |
| InChIK | ACUDLGCHGBLTCW-UHFFFAOYSA-O |
| TotalMolweight | 418.558 |
| Molweight | 418.558 |
| MonoisotopicMass | 418.217089 |
| CLogP | 4.405 |
| CLogS | -5.15 |
| H Acceptors | 2 |
| H Donors | 1 |
| TotalSurfaceArea | 365.07 |
| Relative PSA | 0.083902 |
| PolarSurfaceArea | 21.51 |
| Druglikeness | 0.415 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.53125 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 2 |
| Electronegative Atoms | 2 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 4 |
| Symmetricatoms | 6 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (3Z,5E)-1-benzyl-3,5-bis[(E)-3-phenylprop-2-enylidene]piperidin-1-ium-4-one | 2 - (3Z,5E)-1-benzyl-3,5-bis[(E)-3-phenylprop-2-enylidene]piperidin-1-ium-4-one
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off