1-(2,5-dimethylphenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone

C16H18NO+ — CID 8717665

IUPAC1-(2,5-dimethylphenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone
SMILESCc1ccc(C)c(C(=O)C[n+]2ccccc2C)c1
InChIInChI=1S/C16H18NO/c1-12-7-8-13(2)15(10-12)16(18)11-17-9-5-4-6-14(17)3/h4-10H,11H2,1-3H3/q+1
InChIKeyBGVGEMKPEDZBIT-UHFFFAOYSA-N
MW240.33 g/mol
LogP2.78
Rot. Bonds3

About 1-(2,5-dimethylphenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone

1-(2,5-dimethylphenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone (PubChem CID 8717665) has the molecular formula C16H18NO+ and a molecular weight of 240.33 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone
PubChem CID8717665
Molecular FormulaC16H18NO+
Molecular Weight240.33 g/mol
Exact Mass240.14
IUPAC Name1-(2,5-dimethylphenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone
SMILESCc1ccc(C)c(C(=O)C[n+]2ccccc2C)c1
InChIInChI=1S/C16H18NO/c1-12-7-8-13(2)15(10-12)16(18)11-17-9-5-4-6-14(17)3/h4-10H,11H2,1-3H3/q+1
InChIKeyBGVGEMKPEDZBIT-UHFFFAOYSA-N
XLogP2.78
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2,4-dimethylphenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone
CID 4150720
1-(4-methylphenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone iodide
CID 14438050
2-(2-methylpyridin-1-ium-1-yl)-1-phenylethanone iodide
CID 14438048
3-[2-(2-methylpyridin-1-ium-1-yl)acetyl]chromen-2-one
CID 2315080
2-chloro-1-(2,5-dimethylphenyl)ethanone
CID 2363693
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
3,3-dimethyl-1-(2-methylpyridin-1-ium-1-yl)butan-2-one
CID 87271110
2-(3-amino-1H-isoindol-2-ium-2-yl)-1-(2,5-dimethylphenyl)ethanone
CID 4978527
2-(2-methylpyridin-1-ium-1-yl)-1-phenanthren-2-ylethanone bromide
CID 17372803
1-(2,5-dimethylphenyl)-2-(2-fluorophenyl)ethanone
CID 43337245
2-(2-methylpyridin-1-ium-1-yl)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone bromide
CID 45112216

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone?
The IUPAC name of 1-(2,5-dimethylphenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone (CID 8717665) is 1-(2,5-dimethylphenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone?
The canonical SMILES for 1-(2,5-dimethylphenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone is Cc1ccc(C)c(C(=O)C[n+]2ccccc2C)c1.
What is the InChIKey of 1-(2,5-dimethylphenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone?
The InChIKey is BGVGEMKPEDZBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18NO/c1-12-7-8-13(2)15(10-12)16(18)11-17-9-5-4-6-14(17)3/h4-10H,11H2,1-3H3/q+1.
What are the key properties of 1-(2,5-dimethylphenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone?
1-(2,5-dimethylphenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone has a molecular weight of 240.33 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone is sourced from PubChem (CID 8717665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).