1-(4-methoxyphenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone;hydrobromide

C15H17BrNO2+ — CID 126959287

IUPAC1-(4-methoxyphenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone;hydrobromide
SMILESBr.COc1ccc(C(=O)C[n+]2ccccc2C)cc1
InChIInChI=1S/C15H16NO2.BrH/c1-12-5-3-4-10-16(12)11-15(17)13-6-8-14(18-2)9-7-13;/h3-10H,11H2,1-2H3;1H/q+1;
InChIKeyYWCASSMCYMTDGP-UHFFFAOYSA-N
MW323.21 g/mol
LogP2.75
Rot. Bonds4

About 1-(4-methoxyphenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone;hydrobromide

1-(4-methoxyphenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone;hydrobromide (PubChem CID 126959287) has the molecular formula C15H17BrNO2+ and a molecular weight of 323.21 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone;hydrobromide.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone;hydrobromide
PubChem CID126959287
Molecular FormulaC15H17BrNO2+
Molecular Weight323.21 g/mol
Exact Mass322.04
IUPAC Name1-(4-methoxyphenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone;hydrobromide
SMILESBr.COc1ccc(C(=O)C[n+]2ccccc2C)cc1
InChIInChI=1S/C15H16NO2.BrH/c1-12-5-3-4-10-16(12)11-15(17)13-6-8-14(18-2)9-7-13;/h3-10H,11H2,1-2H3;1H/q+1;
InChIKeyYWCASSMCYMTDGP-UHFFFAOYSA-N
XLogP2.75
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.21
LogP ≤ 52.75
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

1-(4-bromophenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone;hydrobromide
CID 126959290
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
1-(4-chlorophenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone
CID 3128667
1-(4-methoxyphenyl)-2-pyridin-1-ium-1-ylethanone bromide
CID 11709318
2-(2-methylpyridin-1-ium-1-yl)-1-phenanthren-2-ylethanone bromide
CID 17372803
1-(4-methoxyphenyl)-2-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanone;hydrobromide
CID 126959385
2-(4-amino-2,3-dimethylpyridin-1-ium-1-yl)-1-(4-methoxyphenyl)ethanone
CID 3094228
2-(4-benzoylpyridin-1-ium-1-yl)-1-(4-methoxyphenyl)ethanone;hydrobromide
CID 126958708
2-(2-methoxypyridin-1-ium-1-yl)-1-phenylethanone
CID 5137291
1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(2-methylpyridin-1-ium-1-yl)ethanone
CID 8717676
1-(4-methoxyphenyl)-2-phenanthridin-5-ium-5-ylethanone
CID 134974761

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone;hydrobromide?
The IUPAC name of 1-(4-methoxyphenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone;hydrobromide (CID 126959287) is 1-(4-methoxyphenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone;hydrobromide.
What is the SMILES notation for 1-(4-methoxyphenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone;hydrobromide?
The canonical SMILES for 1-(4-methoxyphenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone;hydrobromide is Br.COc1ccc(C(=O)C[n+]2ccccc2C)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone;hydrobromide?
The InChIKey is YWCASSMCYMTDGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16NO2.BrH/c1-12-5-3-4-10-16(12)11-15(17)13-6-8-14(18-2)9-7-13;/h3-10H,11H2,1-2H3;1H/q+1;.
What are the key properties of 1-(4-methoxyphenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone;hydrobromide?
1-(4-methoxyphenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone;hydrobromide has a molecular weight of 323.21 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone;hydrobromide is sourced from PubChem (CID 126959287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).