2-(4-benzylpyridin-1-ium-1-yl)-1-(4-methylphenyl)ethanone

C21H20NO+ — CID 2313021

IUPAC2-(4-benzylpyridin-1-ium-1-yl)-1-(4-methylphenyl)ethanone
SMILESCc1ccc(C(=O)C[n+]2ccc(Cc3ccccc3)cc2)cc1
InChIInChI=1S/C21H20NO/c1-17-7-9-20(10-8-17)21(23)16-22-13-11-19(12-14-22)15-18-5-3-2-4-6-18/h2-14H,15-16H2,1H3/q+1
InChIKeyOCVSQFJPRLHORH-UHFFFAOYSA-N
MW302.40 g/mol
LogP3.76
Rot. Bonds5

About 2-(4-benzylpyridin-1-ium-1-yl)-1-(4-methylphenyl)ethanone

2-(4-benzylpyridin-1-ium-1-yl)-1-(4-methylphenyl)ethanone (PubChem CID 2313021) has the molecular formula C21H20NO+ and a molecular weight of 302.40 g/mol. Its IUPAC name is 2-(4-benzylpyridin-1-ium-1-yl)-1-(4-methylphenyl)ethanone.

Molecular Properties

Compound Name2-(4-benzylpyridin-1-ium-1-yl)-1-(4-methylphenyl)ethanone
PubChem CID2313021
Molecular FormulaC21H20NO+
Molecular Weight302.40 g/mol
Exact Mass302.15
IUPAC Name2-(4-benzylpyridin-1-ium-1-yl)-1-(4-methylphenyl)ethanone
SMILESCc1ccc(C(=O)C[n+]2ccc(Cc3ccccc3)cc2)cc1
InChIInChI=1S/C21H20NO/c1-17-7-9-20(10-8-17)21(23)16-22-13-11-19(12-14-22)15-18-5-3-2-4-6-18/h2-14H,15-16H2,1H3/q+1
InChIKeyOCVSQFJPRLHORH-UHFFFAOYSA-N
XLogP3.76
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpyridin-1-ium-1-yl)-1-(4-methylphenyl)ethanone?
The IUPAC name of 2-(4-benzylpyridin-1-ium-1-yl)-1-(4-methylphenyl)ethanone (CID 2313021) is 2-(4-benzylpyridin-1-ium-1-yl)-1-(4-methylphenyl)ethanone.
What is the SMILES notation for 2-(4-benzylpyridin-1-ium-1-yl)-1-(4-methylphenyl)ethanone?
The canonical SMILES for 2-(4-benzylpyridin-1-ium-1-yl)-1-(4-methylphenyl)ethanone is Cc1ccc(C(=O)C[n+]2ccc(Cc3ccccc3)cc2)cc1.
What is the InChIKey of 2-(4-benzylpyridin-1-ium-1-yl)-1-(4-methylphenyl)ethanone?
The InChIKey is OCVSQFJPRLHORH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20NO/c1-17-7-9-20(10-8-17)21(23)16-22-13-11-19(12-14-22)15-18-5-3-2-4-6-18/h2-14H,15-16H2,1H3/q+1.
What are the key properties of 2-(4-benzylpyridin-1-ium-1-yl)-1-(4-methylphenyl)ethanone?
2-(4-benzylpyridin-1-ium-1-yl)-1-(4-methylphenyl)ethanone has a molecular weight of 302.40 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpyridin-1-ium-1-yl)-1-(4-methylphenyl)ethanone is sourced from PubChem (CID 2313021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).