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

C14H14NO+ — CID 5325149

IUPAC1-(4-benzylpyridin-1-ium-1-yl)ethanone
SMILESCC(=O)[n+]1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C14H14NO/c1-12(16)15-9-7-14(8-10-15)11-13-5-3-2-4-6-13/h2-10H,11H2,1H3/q+1
InChIKeyDHUYWXMCLXUSLL-UHFFFAOYSA-N
MW212.27 g/mol
LogP2.22
Rot. Bonds2

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

1-(4-benzylpyridin-1-ium-1-yl)ethanone (PubChem CID 5325149) has the molecular formula C14H14NO+ and a molecular weight of 212.27 g/mol. Its IUPAC name is 1-(4-benzylpyridin-1-ium-1-yl)ethanone.

Molecular Properties

Compound Name1-(4-benzylpyridin-1-ium-1-yl)ethanone
PubChem CID5325149
Molecular FormulaC14H14NO+
Molecular Weight212.27 g/mol
Exact Mass212.11
IUPAC Name1-(4-benzylpyridin-1-ium-1-yl)ethanone
SMILESCC(=O)[n+]1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C14H14NO/c1-12(16)15-9-7-14(8-10-15)11-13-5-3-2-4-6-13/h2-10H,11H2,1H3/q+1
InChIKeyDHUYWXMCLXUSLL-UHFFFAOYSA-N
XLogP2.22
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

phenyl(113C)methylbenzene
CID 11194569
2-(4-benzylpyridin-1-ium-1-yl)-1-naphthalen-1-ylethanone
CID 5154725
benzylbenzene;ethane;methane;methoxymethane;methyl acetate
CID 158415812
1,4-dibenzylbenzene;ethane
CID 91406396
1-benzyl-4-[(4-benzylphenyl)methyl]benzene;1,4-dibenzylbenzene;ethane
CID 158067654
butane-2,3-dione;ethylbenzene
CID 174875574
1,2-bis(4-benzylphenyl)ethane-1,2-dione
CID 141311981
1-[4-(4-benzylphenyl)phenyl]ethanone
CID 67858865
4-benzyl-N-methyl-N-(4-nitrophenyl)pyridin-1-ium-1-carboxamide
CID 10927096
2-(4-benzylpyridin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone bromide
CID 44723848
benzylbenzene;phosphoric acid
CID 161249494
acetic acid;ethane;ethylbenzene;methane
CID 159768897

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpyridin-1-ium-1-yl)ethanone?
The IUPAC name of 1-(4-benzylpyridin-1-ium-1-yl)ethanone (CID 5325149) is 1-(4-benzylpyridin-1-ium-1-yl)ethanone.
What is the SMILES notation for 1-(4-benzylpyridin-1-ium-1-yl)ethanone?
The canonical SMILES for 1-(4-benzylpyridin-1-ium-1-yl)ethanone is CC(=O)[n+]1ccc(Cc2ccccc2)cc1.
What is the InChIKey of 1-(4-benzylpyridin-1-ium-1-yl)ethanone?
The InChIKey is DHUYWXMCLXUSLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14NO/c1-12(16)15-9-7-14(8-10-15)11-13-5-3-2-4-6-13/h2-10H,11H2,1H3/q+1.
What are the key properties of 1-(4-benzylpyridin-1-ium-1-yl)ethanone?
1-(4-benzylpyridin-1-ium-1-yl)ethanone has a molecular weight of 212.27 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpyridin-1-ium-1-yl)ethanone is sourced from PubChem (CID 5325149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).