2-(3-methylpyridin-1-ium-1-yl)-1-naphthalen-1-ylethanone bromide

C18H16BrNO — CID 44723833

IUPAC2-(3-methylpyridin-1-ium-1-yl)-1-naphthalen-1-ylethanone bromide
SMILESCc1ccc[n+](CC(=O)c2cccc3ccccc23)c1.[Br-]
InChIInChI=1S/C18H16NO.BrH/c1-14-6-5-11-19(12-14)13-18(20)17-10-4-8-15-7-2-3-9-16(15)17;/h2-12H,13H2,1H3;1H/q+1;/p-1
InChIKeyYBDBRGYIUMHBPM-UHFFFAOYSA-M
MW342.24 g/mol
LogP0.32
Rot. Bonds3

About 2-(3-methylpyridin-1-ium-1-yl)-1-naphthalen-1-ylethanone bromide

2-(3-methylpyridin-1-ium-1-yl)-1-naphthalen-1-ylethanone bromide (PubChem CID 44723833) has the molecular formula C18H16BrNO and a molecular weight of 342.24 g/mol. Its IUPAC name is 2-(3-methylpyridin-1-ium-1-yl)-1-naphthalen-1-ylethanone bromide.

Molecular Properties

Compound Name2-(3-methylpyridin-1-ium-1-yl)-1-naphthalen-1-ylethanone bromide
PubChem CID44723833
Molecular FormulaC18H16BrNO
Molecular Weight342.24 g/mol
Exact Mass341.04
IUPAC Name2-(3-methylpyridin-1-ium-1-yl)-1-naphthalen-1-ylethanone bromide
SMILESCc1ccc[n+](CC(=O)c2cccc3ccccc23)c1.[Br-]
InChIInChI=1S/C18H16NO.BrH/c1-14-6-5-11-19(12-14)13-18(20)17-10-4-8-15-7-2-3-9-16(15)17;/h2-12H,13H2,1H3;1H/q+1;/p-1
InChIKeyYBDBRGYIUMHBPM-UHFFFAOYSA-M
XLogP0.32
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.24
LogP ≤ 50.32
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

2-(3,5-dimethylpyridin-1-ium-1-yl)-1-naphthalen-1-ylethanone;hydrobromide
CID 126959105
2-[3-[2-(dimethylamino)acetyl]pyridin-1-ium-1-yl]-1-naphthalen-1-ylethanone bromide
CID 170895833
1-naphthalen-1-yl-2-pyrazin-1-ium-1-ylethanone
CID 4142720
2-(4-benzylpyridin-1-ium-1-yl)-1-naphthalen-1-ylethanone
CID 5154725
2-(3-methylpyridin-1-ium-1-yl)-N-phenylacetamide bromide
CID 21176144
1-naphthalen-1-yl-2-(4-naphthalen-1-ylpyrimidin-1-ium-1-yl)ethanone;hydrobromide
CID 126958459
2-methylbenzene-1,3-dicarboxylic acid;1-naphthalen-1-ylpropan-1-one
CID 174507972
4-methyl-1-naphthalen-1-ylpent-4-en-1-one
CID 114473529
2-(3-methylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone chloride
CID 88819602
dimethyl-(2-naphthalen-1-yl-2-oxoethyl)sulfanium
CID 58905973
1,3-dinaphthalen-1-ylpropane-1,2,3-trione
CID 67892351
1-naphthalen-1-yldodecan-1-one
CID 3424169

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylpyridin-1-ium-1-yl)-1-naphthalen-1-ylethanone bromide?
The IUPAC name of 2-(3-methylpyridin-1-ium-1-yl)-1-naphthalen-1-ylethanone bromide (CID 44723833) is 2-(3-methylpyridin-1-ium-1-yl)-1-naphthalen-1-ylethanone bromide.
What is the SMILES notation for 2-(3-methylpyridin-1-ium-1-yl)-1-naphthalen-1-ylethanone bromide?
The canonical SMILES for 2-(3-methylpyridin-1-ium-1-yl)-1-naphthalen-1-ylethanone bromide is Cc1ccc[n+](CC(=O)c2cccc3ccccc23)c1.[Br-].
What is the InChIKey of 2-(3-methylpyridin-1-ium-1-yl)-1-naphthalen-1-ylethanone bromide?
The InChIKey is YBDBRGYIUMHBPM-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H16NO.BrH/c1-14-6-5-11-19(12-14)13-18(20)17-10-4-8-15-7-2-3-9-16(15)17;/h2-12H,13H2,1H3;1H/q+1;/p-1.
What are the key properties of 2-(3-methylpyridin-1-ium-1-yl)-1-naphthalen-1-ylethanone bromide?
2-(3-methylpyridin-1-ium-1-yl)-1-naphthalen-1-ylethanone bromide has a molecular weight of 342.24 g/mol, XLogP of 0.32, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylpyridin-1-ium-1-yl)-1-naphthalen-1-ylethanone bromide is sourced from PubChem (CID 44723833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).