2-(2-benzylpyridin-1-ium-1-yl)-1-phenylethanone bromide

C20H18BrNO — CID 12747341

IUPAC2-(2-benzylpyridin-1-ium-1-yl)-1-phenylethanone bromide
SMILESO=C(C[n+]1ccccc1Cc1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C20H18NO.BrH/c22-20(18-11-5-2-6-12-18)16-21-14-8-7-13-19(21)15-17-9-3-1-4-10-17;/h1-14H,15-16H2;1H/q+1;/p-1
InChIKeyXBVJGFDFPLDNQH-UHFFFAOYSA-M
MW368.27 g/mol
LogP0.45
Rot. Bonds5

About 2-(2-benzylpyridin-1-ium-1-yl)-1-phenylethanone bromide

2-(2-benzylpyridin-1-ium-1-yl)-1-phenylethanone bromide (PubChem CID 12747341) has the molecular formula C20H18BrNO and a molecular weight of 368.27 g/mol. Its IUPAC name is 2-(2-benzylpyridin-1-ium-1-yl)-1-phenylethanone bromide.

Molecular Properties

Compound Name2-(2-benzylpyridin-1-ium-1-yl)-1-phenylethanone bromide
PubChem CID12747341
Molecular FormulaC20H18BrNO
Molecular Weight368.27 g/mol
Exact Mass367.06
IUPAC Name2-(2-benzylpyridin-1-ium-1-yl)-1-phenylethanone bromide
SMILESO=C(C[n+]1ccccc1Cc1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C20H18NO.BrH/c22-20(18-11-5-2-6-12-18)16-21-14-8-7-13-19(21)15-17-9-3-1-4-10-17;/h1-14H,15-16H2;1H/q+1;/p-1
InChIKeyXBVJGFDFPLDNQH-UHFFFAOYSA-M
XLogP0.45
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.27
LogP ≤ 50.45
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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Related Compounds

2-[2-(bromomethyl)pyridin-1-ium-1-yl]-1-phenylethanone
CID 139731698
1-phenyl-2-(2-propylpyridin-1-ium-1-yl)ethanone
CID 3259639
2-(2-benzylpyridin-1-ium-1-yl)-1-pyrrolidin-1-ylethanone
CID 22220847
1-phenyl-2-(2-prop-1-ynylpyridin-1-ium-1-yl)ethanone
CID 13412718
2-(2-benzoylpyridin-1-ium-1-yl)-1-phenylethanone
CID 11417680
2-(2-methylpyridin-1-ium-1-yl)-1-phenylethanone iodide
CID 14438048
tris(1-phenyl-2-pyridin-1-ium-1-ylethanone);tribromide
CID 174706488
2-(2-benzyl-1H-imidazol-3-ium-3-yl)-1-phenylethanone chloride
CID 87921094
1-phenacylpyridin-1-ium-2-carboxamide
CID 26612065
1-phenyl-2-[2-[2-(4-propan-2-ylphenyl)sulfanylethyl]pyridin-1-ium-1-yl]ethanone
CID 2298833
2-(2-methoxypyridin-1-ium-1-yl)-1-phenylethanone
CID 5137291
N-(2-benzylpyridin-1-ium-1-yl)benzamide
CID 134841341

Frequently Asked Questions

What is the IUPAC name of 2-(2-benzylpyridin-1-ium-1-yl)-1-phenylethanone bromide?
The IUPAC name of 2-(2-benzylpyridin-1-ium-1-yl)-1-phenylethanone bromide (CID 12747341) is 2-(2-benzylpyridin-1-ium-1-yl)-1-phenylethanone bromide.
What is the SMILES notation for 2-(2-benzylpyridin-1-ium-1-yl)-1-phenylethanone bromide?
The canonical SMILES for 2-(2-benzylpyridin-1-ium-1-yl)-1-phenylethanone bromide is O=C(C[n+]1ccccc1Cc1ccccc1)c1ccccc1.[Br-].
What is the InChIKey of 2-(2-benzylpyridin-1-ium-1-yl)-1-phenylethanone bromide?
The InChIKey is XBVJGFDFPLDNQH-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H18NO.BrH/c22-20(18-11-5-2-6-12-18)16-21-14-8-7-13-19(21)15-17-9-3-1-4-10-17;/h1-14H,15-16H2;1H/q+1;/p-1.
What are the key properties of 2-(2-benzylpyridin-1-ium-1-yl)-1-phenylethanone bromide?
2-(2-benzylpyridin-1-ium-1-yl)-1-phenylethanone bromide has a molecular weight of 368.27 g/mol, XLogP of 0.45, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzylpyridin-1-ium-1-yl)-1-phenylethanone bromide is sourced from PubChem (CID 12747341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).