2-[4-(cyclohexanecarbonyl)pyridin-1-ium-1-yl]-1-phenylethanone

C20H22NO2+ — CID 139730836

IUPAC2-[4-(cyclohexanecarbonyl)pyridin-1-ium-1-yl]-1-phenylethanone
SMILESO=C(C[n+]1ccc(C(=O)C2CCCCC2)cc1)c1ccccc1
InChIInChI=1S/C20H22NO2/c22-19(16-7-3-1-4-8-16)15-21-13-11-18(12-14-21)20(23)17-9-5-2-6-10-17/h1,3-4,7-8,11-14,17H,2,5-6,9-10,15H2/q+1
InChIKeyFKZIZFMOHMIFTH-UHFFFAOYSA-N
MW308.40 g/mol
LogP3.62
Rot. Bonds5

About 2-[4-(cyclohexanecarbonyl)pyridin-1-ium-1-yl]-1-phenylethanone

2-[4-(cyclohexanecarbonyl)pyridin-1-ium-1-yl]-1-phenylethanone (PubChem CID 139730836) has the molecular formula C20H22NO2+ and a molecular weight of 308.40 g/mol. Its IUPAC name is 2-[4-(cyclohexanecarbonyl)pyridin-1-ium-1-yl]-1-phenylethanone.

Molecular Properties

Compound Name2-[4-(cyclohexanecarbonyl)pyridin-1-ium-1-yl]-1-phenylethanone
PubChem CID139730836
Molecular FormulaC20H22NO2+
Molecular Weight308.40 g/mol
Exact Mass308.16
IUPAC Name2-[4-(cyclohexanecarbonyl)pyridin-1-ium-1-yl]-1-phenylethanone
SMILESO=C(C[n+]1ccc(C(=O)C2CCCCC2)cc1)c1ccccc1
InChIInChI=1S/C20H22NO2/c22-19(16-7-3-1-4-8-16)15-21-13-11-18(12-14-21)20(23)17-9-5-2-6-10-17/h1,3-4,7-8,11-14,17H,2,5-6,9-10,15H2/q+1
InChIKeyFKZIZFMOHMIFTH-UHFFFAOYSA-N
XLogP3.62
TPSA38.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(cyclopentanecarbonyl)pyridin-1-ium-1-yl]-1-phenylethanone
CID 139731368
2-(4-cyclohexylpyridin-1-ium-1-yl)-1-phenylethanone
CID 139731685
cyclohexyl(phenyl)methanone;molecular hydrogen
CID 143135360
2,2-dimethyl-1-(1-phenacylpyridin-1-ium-4-yl)propan-1-one
CID 139732290
azane;1-phenyl-2-pyridin-1-ium-1-ylethanone
CID 175247210
tris(1-phenyl-2-pyridin-1-ium-1-ylethanone);tribromide
CID 174706488
(4-benzoylcyclohexyl)-phenylmethanone
CID 24722598
[(4Z)-cyclooct-4-en-1-yl]-phenylmethanone
CID 177309073
cyclopentyl-(4-phenylphenyl)methanone
CID 43337740
cyclohexyl-(4-phenylsulfanylphenyl)methanone
CID 141107272
cyclohexyl(phenyl)methanone;2-hydroxy-1,2-diphenylethanone
CID 175464562
1-phenyl-2-pyrazin-1-ium-1-ylethanone;hydrobromide
CID 126958750

Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyclohexanecarbonyl)pyridin-1-ium-1-yl]-1-phenylethanone?
The IUPAC name of 2-[4-(cyclohexanecarbonyl)pyridin-1-ium-1-yl]-1-phenylethanone (CID 139730836) is 2-[4-(cyclohexanecarbonyl)pyridin-1-ium-1-yl]-1-phenylethanone.
What is the SMILES notation for 2-[4-(cyclohexanecarbonyl)pyridin-1-ium-1-yl]-1-phenylethanone?
The canonical SMILES for 2-[4-(cyclohexanecarbonyl)pyridin-1-ium-1-yl]-1-phenylethanone is O=C(C[n+]1ccc(C(=O)C2CCCCC2)cc1)c1ccccc1.
What is the InChIKey of 2-[4-(cyclohexanecarbonyl)pyridin-1-ium-1-yl]-1-phenylethanone?
The InChIKey is FKZIZFMOHMIFTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22NO2/c22-19(16-7-3-1-4-8-16)15-21-13-11-18(12-14-21)20(23)17-9-5-2-6-10-17/h1,3-4,7-8,11-14,17H,2,5-6,9-10,15H2/q+1.
What are the key properties of 2-[4-(cyclohexanecarbonyl)pyridin-1-ium-1-yl]-1-phenylethanone?
2-[4-(cyclohexanecarbonyl)pyridin-1-ium-1-yl]-1-phenylethanone has a molecular weight of 308.40 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyclohexanecarbonyl)pyridin-1-ium-1-yl]-1-phenylethanone is sourced from PubChem (CID 139730836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).