1-(cyclohexylmethyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium
Formula:C20H32N2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-(cyclohexylmethyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium is a drug-like molecule.
| MolName | 1-(cyclohexylmethyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium |
| MolecularFormula | C20H32N2 |
| Smiles | C(C1CCCCC1)[NH+]1CC[NH+](C/C=C/c2ccccc2)CC1 |
| InChI | InChI=1S/C20H30N2/c1-3-8-19(9-4-1)12-7-13-21-14-16-22(17-15-21)18-20-10-5-2-6-11-20/h1,3-4,7-9,12,20H,2,5-6,10-11,13-18H2/p+2 |
| InChIK | KDRCXTCDKZYAID-UHFFFAOYSA-P |
| TotalMolweight | 300.488 |
| Molweight | 300.488 |
| MonoisotopicMass | 300.256548 |
| CLogP | -0.3469 |
| CLogS | -2.842 |
| H Acceptors | 2 |
| H Donors | 2 |
| TotalSurfaceArea | 285.3 |
| Relative PSA | 0.12331 |
| PolarSurfaceArea | 8.88 |
| Druglikeness | -6.2248 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.72727 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 2 |
| Electronegative Atoms | 2 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 14 |
| Symmetricatoms | 6 |
| Amines | 2 |
| AlkylAmines | 2 |
| BasicNitrogens | 2 |
| StereoCon |
Click to Load Molecule:
1 - 1-(cyclohexylmethyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium | 2 - 1-(cyclohexylmethyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off