1-cycloheptyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium
Formula:C20H32N2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-cycloheptyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium is a drug-like molecule.
| MolName | 1-cycloheptyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium |
| MolecularFormula | C20H32N2 |
| Smiles | C(/C=C/c1ccccc1)[NH+](CC1)CC[NH+]1C1CCCCCC1 |
| InChI | InChI=1S/C20H30N2/c1-2-7-13-20(12-6-1)22-17-15-21(16-18-22)14-8-11-19-9-4-3-5-10-19/h3-5,8-11,20H,1-2,6-7,12-18H2/p+2 |
| InChIK | MGTMDZNMDVENFM-UHFFFAOYSA-P |
| TotalMolweight | 300.488 |
| Molweight | 300.488 |
| MonoisotopicMass | 300.256548 |
| CLogP | -0.1996 |
| CLogS | -3.06 |
| H Acceptors | 2 |
| H Donors | 2 |
| TotalSurfaceArea | 285.3 |
| Relative PSA | 0.12331 |
| PolarSurfaceArea | 8.88 |
| Druglikeness | -6.3127 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.68182 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 2 |
| Electronegative Atoms | 2 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 14 |
| Symmetricatoms | 7 |
| Amines | 2 |
| AlkylAmines | 2 |
| BasicNitrogens | 2 |
| StereoCon |
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