1-(1-benzylpyridin-1-ium-4-yl)-2-phenylethanone

C20H18NO+ — CID 54274280

IUPAC1-(1-benzylpyridin-1-ium-4-yl)-2-phenylethanone
SMILESO=C(Cc1ccccc1)c1cc[n+](Cc2ccccc2)cc1
InChIInChI=1S/C20H18NO/c22-20(15-17-7-3-1-4-8-17)19-11-13-21(14-12-19)16-18-9-5-2-6-10-18/h1-14H,15-16H2/q+1
InChIKeyRMIBMEFLTCQJFN-UHFFFAOYSA-N
MW288.37 g/mol
LogP3.45
Rot. Bonds5

About 1-(1-benzylpyridin-1-ium-4-yl)-2-phenylethanone

1-(1-benzylpyridin-1-ium-4-yl)-2-phenylethanone (PubChem CID 54274280) has the molecular formula C20H18NO+ and a molecular weight of 288.37 g/mol. Its IUPAC name is 1-(1-benzylpyridin-1-ium-4-yl)-2-phenylethanone.

Molecular Properties

Compound Name1-(1-benzylpyridin-1-ium-4-yl)-2-phenylethanone
PubChem CID54274280
Molecular FormulaC20H18NO+
Molecular Weight288.37 g/mol
Exact Mass288.14
IUPAC Name1-(1-benzylpyridin-1-ium-4-yl)-2-phenylethanone
SMILESO=C(Cc1ccccc1)c1cc[n+](Cc2ccccc2)cc1
InChIInChI=1S/C20H18NO/c22-20(15-17-7-3-1-4-8-17)19-11-13-21(14-12-19)16-18-9-5-2-6-10-18/h1-14H,15-16H2/q+1
InChIKeyRMIBMEFLTCQJFN-UHFFFAOYSA-N
XLogP3.45
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(1-benzylpyridin-1-ium-4-yl)-2-phenylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-benzylpyridin-1-ium-4-carboxamide iodide
CID 19829097
1,2-diphenylethanone;diphenylmethanone
CID 141067729
tribromomethyl 1-benzylpyridin-1-ium-4-carboxylate
CID 139731194
1-(4-ethylphenyl)-2-phenylethanone
CID 2758882
1-(1-benzylpyridin-1-ium-4-yl)-2-chloroethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139732038
1-(4-iodophenyl)-2-phenylethanone
CID 24723884
1-benzylpyridin-1-ium-4-carboxylic acid;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139731584
N-(1-benzylpyridin-1-ium-4-yl)acetamide
CID 21235965
(1-benzylpyridin-1-ium-4-yl)methanol bromide
CID 24741348
1-benzylpyridin-1-ium;copper
CID 175162288
2-(1-benzylpyridin-1-ium-4-yl)acetic acid;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139731374
1-[4-(2-iodoethyl)phenyl]-2-phenylethanone
CID 20645066

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpyridin-1-ium-4-yl)-2-phenylethanone?
The IUPAC name of 1-(1-benzylpyridin-1-ium-4-yl)-2-phenylethanone (CID 54274280) is 1-(1-benzylpyridin-1-ium-4-yl)-2-phenylethanone.
What is the SMILES notation for 1-(1-benzylpyridin-1-ium-4-yl)-2-phenylethanone?
The canonical SMILES for 1-(1-benzylpyridin-1-ium-4-yl)-2-phenylethanone is O=C(Cc1ccccc1)c1cc[n+](Cc2ccccc2)cc1.
What is the InChIKey of 1-(1-benzylpyridin-1-ium-4-yl)-2-phenylethanone?
The InChIKey is RMIBMEFLTCQJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18NO/c22-20(15-17-7-3-1-4-8-17)19-11-13-21(14-12-19)16-18-9-5-2-6-10-18/h1-14H,15-16H2/q+1.
What are the key properties of 1-(1-benzylpyridin-1-ium-4-yl)-2-phenylethanone?
1-(1-benzylpyridin-1-ium-4-yl)-2-phenylethanone has a molecular weight of 288.37 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpyridin-1-ium-4-yl)-2-phenylethanone is sourced from PubChem (CID 54274280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).