1-(4-methoxyphenyl)-2-(2-pyridin-2-ylpyridin-1-ium-1-yl)propan-1-one

C20H19N2O2+ — CID 4996516

IUPAC1-(4-methoxyphenyl)-2-(2-pyridin-2-ylpyridin-1-ium-1-yl)propan-1-one
SMILESCOc1ccc(C(=O)C(C)[n+]2ccccc2-c2ccccn2)cc1
InChIInChI=1S/C20H19N2O2/c1-15(20(23)16-9-11-17(24-2)12-10-16)22-14-6-4-8-19(22)18-7-3-5-13-21-18/h3-15H,1-2H3/q+1
InChIKeyFAISXUMSSUQJRT-UHFFFAOYSA-N
MW319.38 g/mol
LogP3.49
Rot. Bonds5

About 1-(4-methoxyphenyl)-2-(2-pyridin-2-ylpyridin-1-ium-1-yl)propan-1-one

1-(4-methoxyphenyl)-2-(2-pyridin-2-ylpyridin-1-ium-1-yl)propan-1-one (PubChem CID 4996516) has the molecular formula C20H19N2O2+ and a molecular weight of 319.38 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-2-(2-pyridin-2-ylpyridin-1-ium-1-yl)propan-1-one.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-2-(2-pyridin-2-ylpyridin-1-ium-1-yl)propan-1-one
PubChem CID4996516
Molecular FormulaC20H19N2O2+
Molecular Weight319.38 g/mol
Exact Mass319.14
IUPAC Name1-(4-methoxyphenyl)-2-(2-pyridin-2-ylpyridin-1-ium-1-yl)propan-1-one
SMILESCOc1ccc(C(=O)C(C)[n+]2ccccc2-c2ccccn2)cc1
InChIInChI=1S/C20H19N2O2/c1-15(20(23)16-9-11-17(24-2)12-10-16)22-14-6-4-8-19(22)18-7-3-5-13-21-18/h3-15H,1-2H3/q+1
InChIKeyFAISXUMSSUQJRT-UHFFFAOYSA-N
XLogP3.49
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-2-(2-pyridin-2-ylpyridin-1-ium-1-yl)propan-1-one?
The IUPAC name of 1-(4-methoxyphenyl)-2-(2-pyridin-2-ylpyridin-1-ium-1-yl)propan-1-one (CID 4996516) is 1-(4-methoxyphenyl)-2-(2-pyridin-2-ylpyridin-1-ium-1-yl)propan-1-one.
What is the SMILES notation for 1-(4-methoxyphenyl)-2-(2-pyridin-2-ylpyridin-1-ium-1-yl)propan-1-one?
The canonical SMILES for 1-(4-methoxyphenyl)-2-(2-pyridin-2-ylpyridin-1-ium-1-yl)propan-1-one is COc1ccc(C(=O)C(C)[n+]2ccccc2-c2ccccn2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-2-(2-pyridin-2-ylpyridin-1-ium-1-yl)propan-1-one?
The InChIKey is FAISXUMSSUQJRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N2O2/c1-15(20(23)16-9-11-17(24-2)12-10-16)22-14-6-4-8-19(22)18-7-3-5-13-21-18/h3-15H,1-2H3/q+1.
What are the key properties of 1-(4-methoxyphenyl)-2-(2-pyridin-2-ylpyridin-1-ium-1-yl)propan-1-one?
1-(4-methoxyphenyl)-2-(2-pyridin-2-ylpyridin-1-ium-1-yl)propan-1-one has a molecular weight of 319.38 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-2-(2-pyridin-2-ylpyridin-1-ium-1-yl)propan-1-one is sourced from PubChem (CID 4996516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).