2-(3-methylpyridin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone bromide

C20H18BrNO — CID 2828886

IUPAC2-(3-methylpyridin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone bromide
SMILESCc1ccc[n+](CC(=O)c2ccc(-c3ccccc3)cc2)c1.[Br-]
InChIInChI=1S/C20H18NO.BrH/c1-16-6-5-13-21(14-16)15-20(22)19-11-9-18(10-12-19)17-7-3-2-4-8-17;/h2-14H,15H2,1H3;1H/q+1;/p-1
InChIKeyUCUCNTDTBSYRPE-UHFFFAOYSA-M
MW368.27 g/mol
LogP0.84
Rot. Bonds4

About 2-(3-methylpyridin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone bromide

2-(3-methylpyridin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone bromide (PubChem CID 2828886) has the molecular formula C20H18BrNO and a molecular weight of 368.27 g/mol. Its IUPAC name is 2-(3-methylpyridin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone bromide.

Molecular Properties

Compound Name2-(3-methylpyridin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone bromide
PubChem CID2828886
Molecular FormulaC20H18BrNO
Molecular Weight368.27 g/mol
Exact Mass367.06
IUPAC Name2-(3-methylpyridin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone bromide
SMILESCc1ccc[n+](CC(=O)c2ccc(-c3ccccc3)cc2)c1.[Br-]
InChIInChI=1S/C20H18NO.BrH/c1-16-6-5-13-21(14-16)15-20(22)19-11-9-18(10-12-19)17-7-3-2-4-8-17;/h2-14H,15H2,1H3;1H/q+1;/p-1
InChIKeyUCUCNTDTBSYRPE-UHFFFAOYSA-M
XLogP0.84
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.27
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-(3-methylpyridin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone 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 2-(3-methylpyridin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone bromide?
The IUPAC name of 2-(3-methylpyridin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone bromide (CID 2828886) is 2-(3-methylpyridin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone bromide.
What is the SMILES notation for 2-(3-methylpyridin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone bromide?
The canonical SMILES for 2-(3-methylpyridin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone bromide is Cc1ccc[n+](CC(=O)c2ccc(-c3ccccc3)cc2)c1.[Br-].
What is the InChIKey of 2-(3-methylpyridin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone bromide?
The InChIKey is UCUCNTDTBSYRPE-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H18NO.BrH/c1-16-6-5-13-21(14-16)15-20(22)19-11-9-18(10-12-19)17-7-3-2-4-8-17;/h2-14H,15H2,1H3;1H/q+1;/p-1.
What are the key properties of 2-(3-methylpyridin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone bromide?
2-(3-methylpyridin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone bromide has a molecular weight of 368.27 g/mol, XLogP of 0.84, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylpyridin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone bromide is sourced from PubChem (CID 2828886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).