1-(1-phenylethyl)-4-pyridin-1-ium-1-ylpiperazine

C17H22N3+ — CID 59994470

IUPAC1-(1-phenylethyl)-4-pyridin-1-ium-1-ylpiperazine
SMILESCC(c1ccccc1)N1CCN([n+]2ccccc2)CC1
InChIInChI=1S/C17H22N3/c1-16(17-8-4-2-5-9-17)18-12-14-20(15-13-18)19-10-6-3-7-11-19/h2-11,16H,12-15H2,1H3/q+1
InChIKeyVTLFWTNBWVZTSS-UHFFFAOYSA-N
MW268.38 g/mol
LogP1.99
Rot. Bonds3

About 1-(1-phenylethyl)-4-pyridin-1-ium-1-ylpiperazine

1-(1-phenylethyl)-4-pyridin-1-ium-1-ylpiperazine (PubChem CID 59994470) has the molecular formula C17H22N3+ and a molecular weight of 268.38 g/mol. Its IUPAC name is 1-(1-phenylethyl)-4-pyridin-1-ium-1-ylpiperazine.

Molecular Properties

Compound Name1-(1-phenylethyl)-4-pyridin-1-ium-1-ylpiperazine
PubChem CID59994470
Molecular FormulaC17H22N3+
Molecular Weight268.38 g/mol
Exact Mass268.18
IUPAC Name1-(1-phenylethyl)-4-pyridin-1-ium-1-ylpiperazine
SMILESCC(c1ccccc1)N1CCN([n+]2ccccc2)CC1
InChIInChI=1S/C17H22N3/c1-16(17-8-4-2-5-9-17)18-12-14-20(15-13-18)19-10-6-3-7-11-19/h2-11,16H,12-15H2,1H3/q+1
InChIKeyVTLFWTNBWVZTSS-UHFFFAOYSA-N
XLogP1.99
TPSA10.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-(1-phenylethyl)-4-pyridin-1-ium-1-ylpiperazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(1S)-1-phenylethyl]-4-[(1R)-1-phenylethyl]piperazine
CID 3246046
1-[(1R)-1-phenylethyl]-4-propan-2-ylpiperazine
CID 134380011
1-[(1S)-1-phenylethyl]piperazine;dihydrochloride
CID 57383523
7,16-bis[(1R)-1-phenylethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane
CID 12990897
4-(1-phenylethyl)morpholine;hydrochloride
CID 3057369
1-(1-phenylethyl)piperidin-4-amine
CID 12641844
4-methyl-1-(1-phenylethyl)azepan-4-ol
CID 107407753
cyclohexyl-[4-(1-phenylethyl)piperazin-1-yl]methanone
CID 113073983
1-(naphthalen-2-ylmethyl)-4-(1-phenylethyl)piperazine
CID 44768073
2-chloro-1-[4-[(1S)-1-phenylethyl]piperazin-1-yl]ethanone
CID 2050848
(3R)-3-methyl-1-[(1S)-1-phenylethyl]piperidine
CID 145119255
1-[(1R)-1-phenylethyl]-3,6-dihydro-2H-pyridine
CID 15468712

Frequently Asked Questions

What is the IUPAC name of 1-(1-phenylethyl)-4-pyridin-1-ium-1-ylpiperazine?
The IUPAC name of 1-(1-phenylethyl)-4-pyridin-1-ium-1-ylpiperazine (CID 59994470) is 1-(1-phenylethyl)-4-pyridin-1-ium-1-ylpiperazine.
What is the SMILES notation for 1-(1-phenylethyl)-4-pyridin-1-ium-1-ylpiperazine?
The canonical SMILES for 1-(1-phenylethyl)-4-pyridin-1-ium-1-ylpiperazine is CC(c1ccccc1)N1CCN([n+]2ccccc2)CC1.
What is the InChIKey of 1-(1-phenylethyl)-4-pyridin-1-ium-1-ylpiperazine?
The InChIKey is VTLFWTNBWVZTSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N3/c1-16(17-8-4-2-5-9-17)18-12-14-20(15-13-18)19-10-6-3-7-11-19/h2-11,16H,12-15H2,1H3/q+1.
What are the key properties of 1-(1-phenylethyl)-4-pyridin-1-ium-1-ylpiperazine?
1-(1-phenylethyl)-4-pyridin-1-ium-1-ylpiperazine has a molecular weight of 268.38 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-phenylethyl)-4-pyridin-1-ium-1-ylpiperazine is sourced from PubChem (CID 59994470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).