1-(4-methylphenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone iodide

C15H16INO — CID 14438050

IUPAC1-(4-methylphenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone iodide
SMILESCc1ccc(C(=O)C[n+]2ccccc2C)cc1.[I-]
InChIInChI=1S/C15H16NO.HI/c1-12-6-8-14(9-7-12)15(17)11-16-10-4-3-5-13(16)2;/h3-10H,11H2,1-2H3;1H/q+1;/p-1
InChIKeyQWPKDLFRWJVLLI-UHFFFAOYSA-M
MW353.20 g/mol
LogP-0.52
Rot. Bonds3

About 1-(4-methylphenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone iodide

1-(4-methylphenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone iodide (PubChem CID 14438050) has the molecular formula C15H16INO and a molecular weight of 353.20 g/mol. Its IUPAC name is 1-(4-methylphenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone iodide.

Molecular Properties

Compound Name1-(4-methylphenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone iodide
PubChem CID14438050
Molecular FormulaC15H16INO
Molecular Weight353.20 g/mol
Exact Mass353.03
IUPAC Name1-(4-methylphenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone iodide
SMILESCc1ccc(C(=O)C[n+]2ccccc2C)cc1.[I-]
InChIInChI=1S/C15H16NO.HI/c1-12-6-8-14(9-7-12)15(17)11-16-10-4-3-5-13(16)2;/h3-10H,11H2,1-2H3;1H/q+1;/p-1
InChIKeyQWPKDLFRWJVLLI-UHFFFAOYSA-M
XLogP-0.52
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.20
LogP ≤ 5-0.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methylpyridin-1-ium-1-yl)-1-phenylethanone iodide
CID 14438048
1-(4-chlorophenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone
CID 3128667
1-(4-bromophenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone;hydrobromide
CID 126959290
1-(4-methoxyphenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone;hydrobromide
CID 126959287
2-(2-bromopyridin-1-ium-1-yl)-1-(4-methylphenyl)ethanone bromide
CID 21177477
1-(2,4-dimethylphenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone
CID 4150720
1-(2,5-dimethylphenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone
CID 8717665
2-(2-methylpyridin-1-ium-1-yl)-1-(2,4,6-trimethylphenyl)ethanone
CID 4203223
2-(2-methylpyridin-1-ium-1-yl)-1-phenanthren-2-ylethanone bromide
CID 17372803
2-(2-methylpyridin-1-ium-1-yl)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone bromide
CID 45112216
1-(9H-fluoren-2-yl)-2-(2-methylpyridin-1-ium-1-yl)ethanone;hydrobromide
CID 126960798
2-(2-methylpyridin-1-ium-1-yl)-1-pyridin-2-ylethanone
CID 87591158

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone iodide?
The IUPAC name of 1-(4-methylphenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone iodide (CID 14438050) is 1-(4-methylphenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone iodide.
What is the SMILES notation for 1-(4-methylphenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone iodide?
The canonical SMILES for 1-(4-methylphenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone iodide is Cc1ccc(C(=O)C[n+]2ccccc2C)cc1.[I-].
What is the InChIKey of 1-(4-methylphenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone iodide?
The InChIKey is QWPKDLFRWJVLLI-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H16NO.HI/c1-12-6-8-14(9-7-12)15(17)11-16-10-4-3-5-13(16)2;/h3-10H,11H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-(4-methylphenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone iodide?
1-(4-methylphenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone iodide has a molecular weight of 353.20 g/mol, XLogP of -0.52, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone iodide is sourced from PubChem (CID 14438050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).