[1-(2-phenylethyl)pyridin-1-ium-2-yl]methanol bromide

C14H16BrNO — CID 23723137

IUPAC[1-(2-phenylethyl)pyridin-1-ium-2-yl]methanol bromide
SMILESOCc1cccc[n+]1CCc1ccccc1.[Br-]
InChIInChI=1S/C14H16NO.BrH/c16-12-14-8-4-5-10-15(14)11-9-13-6-2-1-3-7-13;/h1-8,10,16H,9,11-12H2;1H/q+1;/p-1
InChIKeyCPOCRPMYAQLAQG-UHFFFAOYSA-M
MW294.19 g/mol
LogP-1.29
Rot. Bonds4

About [1-(2-phenylethyl)pyridin-1-ium-2-yl]methanol bromide

[1-(2-phenylethyl)pyridin-1-ium-2-yl]methanol bromide (PubChem CID 23723137) has the molecular formula C14H16BrNO and a molecular weight of 294.19 g/mol. Its IUPAC name is [1-(2-phenylethyl)pyridin-1-ium-2-yl]methanol bromide.

Molecular Properties

Compound Name[1-(2-phenylethyl)pyridin-1-ium-2-yl]methanol bromide
PubChem CID23723137
Molecular FormulaC14H16BrNO
Molecular Weight294.19 g/mol
Exact Mass293.04
IUPAC Name[1-(2-phenylethyl)pyridin-1-ium-2-yl]methanol bromide
SMILESOCc1cccc[n+]1CCc1ccccc1.[Br-]
InChIInChI=1S/C14H16NO.BrH/c16-12-14-8-4-5-10-15(14)11-9-13-6-2-1-3-7-13;/h1-8,10,16H,9,11-12H2;1H/q+1;/p-1
InChIKeyCPOCRPMYAQLAQG-UHFFFAOYSA-M
XLogP-1.29
TPSA24.11 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.19
LogP ≤ 5-1.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze [1-(2-phenylethyl)pyridin-1-ium-2-yl]methanol bromide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-(2-phenylethyl)pyridin-1-ium-2-yl]methanol bromide?
The IUPAC name of [1-(2-phenylethyl)pyridin-1-ium-2-yl]methanol bromide (CID 23723137) is [1-(2-phenylethyl)pyridin-1-ium-2-yl]methanol bromide.
What is the SMILES notation for [1-(2-phenylethyl)pyridin-1-ium-2-yl]methanol bromide?
The canonical SMILES for [1-(2-phenylethyl)pyridin-1-ium-2-yl]methanol bromide is OCc1cccc[n+]1CCc1ccccc1.[Br-].
What is the InChIKey of [1-(2-phenylethyl)pyridin-1-ium-2-yl]methanol bromide?
The InChIKey is CPOCRPMYAQLAQG-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H16NO.BrH/c16-12-14-8-4-5-10-15(14)11-9-13-6-2-1-3-7-13;/h1-8,10,16H,9,11-12H2;1H/q+1;/p-1.
What are the key properties of [1-(2-phenylethyl)pyridin-1-ium-2-yl]methanol bromide?
[1-(2-phenylethyl)pyridin-1-ium-2-yl]methanol bromide has a molecular weight of 294.19 g/mol, XLogP of -1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-phenylethyl)pyridin-1-ium-2-yl]methanol bromide is sourced from PubChem (CID 23723137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).