2-(4-methylpyridin-1-ium-1-yl)-1-(4-phenylphenyl)propan-1-one

C21H20NO+ — CID 2847951

IUPAC2-(4-methylpyridin-1-ium-1-yl)-1-(4-phenylphenyl)propan-1-one
SMILESCc1cc[n+](C(C)C(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C21H20NO/c1-16-12-14-22(15-13-16)17(2)21(23)20-10-8-19(9-11-20)18-6-4-3-5-7-18/h3-15,17H,1-2H3/q+1
InChIKeyLFXFFBJIBSLMNJ-UHFFFAOYSA-N
MW302.40 g/mol
LogP4.39
Rot. Bonds4

About 2-(4-methylpyridin-1-ium-1-yl)-1-(4-phenylphenyl)propan-1-one

2-(4-methylpyridin-1-ium-1-yl)-1-(4-phenylphenyl)propan-1-one (PubChem CID 2847951) has the molecular formula C21H20NO+ and a molecular weight of 302.40 g/mol. Its IUPAC name is 2-(4-methylpyridin-1-ium-1-yl)-1-(4-phenylphenyl)propan-1-one.

Molecular Properties

Compound Name2-(4-methylpyridin-1-ium-1-yl)-1-(4-phenylphenyl)propan-1-one
PubChem CID2847951
Molecular FormulaC21H20NO+
Molecular Weight302.40 g/mol
Exact Mass302.15
IUPAC Name2-(4-methylpyridin-1-ium-1-yl)-1-(4-phenylphenyl)propan-1-one
SMILESCc1cc[n+](C(C)C(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C21H20NO/c1-16-12-14-22(15-13-16)17(2)21(23)20-10-8-19(9-11-20)18-6-4-3-5-7-18/h3-15,17H,1-2H3/q+1
InChIKeyLFXFFBJIBSLMNJ-UHFFFAOYSA-N
XLogP4.39
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-(4-methylpyridin-1-ium-1-yl)-1-(4-phenylphenyl)propan-1-one 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 2-(4-methylpyridin-1-ium-1-yl)-1-(4-phenylphenyl)propan-1-one?
The IUPAC name of 2-(4-methylpyridin-1-ium-1-yl)-1-(4-phenylphenyl)propan-1-one (CID 2847951) is 2-(4-methylpyridin-1-ium-1-yl)-1-(4-phenylphenyl)propan-1-one.
What is the SMILES notation for 2-(4-methylpyridin-1-ium-1-yl)-1-(4-phenylphenyl)propan-1-one?
The canonical SMILES for 2-(4-methylpyridin-1-ium-1-yl)-1-(4-phenylphenyl)propan-1-one is Cc1cc[n+](C(C)C(=O)c2ccc(-c3ccccc3)cc2)cc1.
What is the InChIKey of 2-(4-methylpyridin-1-ium-1-yl)-1-(4-phenylphenyl)propan-1-one?
The InChIKey is LFXFFBJIBSLMNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20NO/c1-16-12-14-22(15-13-16)17(2)21(23)20-10-8-19(9-11-20)18-6-4-3-5-7-18/h3-15,17H,1-2H3/q+1.
What are the key properties of 2-(4-methylpyridin-1-ium-1-yl)-1-(4-phenylphenyl)propan-1-one?
2-(4-methylpyridin-1-ium-1-yl)-1-(4-phenylphenyl)propan-1-one has a molecular weight of 302.40 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpyridin-1-ium-1-yl)-1-(4-phenylphenyl)propan-1-one is sourced from PubChem (CID 2847951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).