1-methanidyl-4-phenylpiperidin-1-ium-4-carbonitrile

C13H16N2 — CID 59619552

IUPAC1-methanidyl-4-phenylpiperidin-1-ium-4-carbonitrile
SMILES[CH2-][NH+]1CCC(C#N)(c2ccccc2)CC1
InChIInChI=1S/C13H16N2/c1-15-9-7-13(11-14,8-10-15)12-5-3-2-4-6-12/h2-6,15H,1,7-10H2
InChIKeyWGONGVOKMAALBD-UHFFFAOYSA-N
MW200.29 g/mol
LogP0.92
Rot. Bonds1

About 1-methanidyl-4-phenylpiperidin-1-ium-4-carbonitrile

1-methanidyl-4-phenylpiperidin-1-ium-4-carbonitrile (PubChem CID 59619552) has the molecular formula C13H16N2 and a molecular weight of 200.29 g/mol. Its IUPAC name is 1-methanidyl-4-phenylpiperidin-1-ium-4-carbonitrile.

Molecular Properties

Compound Name1-methanidyl-4-phenylpiperidin-1-ium-4-carbonitrile
PubChem CID59619552
Molecular FormulaC13H16N2
Molecular Weight200.29 g/mol
Exact Mass200.13
IUPAC Name1-methanidyl-4-phenylpiperidin-1-ium-4-carbonitrile
SMILES[CH2-][NH+]1CCC(C#N)(c2ccccc2)CC1
InChIInChI=1S/C13H16N2/c1-15-9-7-13(11-14,8-10-15)12-5-3-2-4-6-12/h2-6,15H,1,7-10H2
InChIKeyWGONGVOKMAALBD-UHFFFAOYSA-N
XLogP0.92
TPSA28.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.29
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methanidyl-4-phenylpiperidin-1-ium-4-carbonitrile?
The IUPAC name of 1-methanidyl-4-phenylpiperidin-1-ium-4-carbonitrile (CID 59619552) is 1-methanidyl-4-phenylpiperidin-1-ium-4-carbonitrile.
What is the SMILES notation for 1-methanidyl-4-phenylpiperidin-1-ium-4-carbonitrile?
The canonical SMILES for 1-methanidyl-4-phenylpiperidin-1-ium-4-carbonitrile is [CH2-][NH+]1CCC(C#N)(c2ccccc2)CC1.
What is the InChIKey of 1-methanidyl-4-phenylpiperidin-1-ium-4-carbonitrile?
The InChIKey is WGONGVOKMAALBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2/c1-15-9-7-13(11-14,8-10-15)12-5-3-2-4-6-12/h2-6,15H,1,7-10H2.
What are the key properties of 1-methanidyl-4-phenylpiperidin-1-ium-4-carbonitrile?
1-methanidyl-4-phenylpiperidin-1-ium-4-carbonitrile has a molecular weight of 200.29 g/mol, XLogP of 0.92, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methanidyl-4-phenylpiperidin-1-ium-4-carbonitrile is sourced from PubChem (CID 59619552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).