2-[3-[2-(dimethylamino)acetyl]pyridin-1-ium-1-yl]-1-naphthalen-1-ylethanone bromide

C21H21BrN2O2 — CID 170895833

IUPAC2-[3-[2-(dimethylamino)acetyl]pyridin-1-ium-1-yl]-1-naphthalen-1-ylethanone bromide
SMILESCN(C)CC(=O)c1ccc[n+](CC(=O)c2cccc3ccccc23)c1.[Br-]
InChIInChI=1S/C21H21N2O2.BrH/c1-22(2)14-20(24)17-9-6-12-23(13-17)15-21(25)19-11-5-8-16-7-3-4-10-18(16)19;/h3-13H,14-15H2,1-2H3;1H/q+1;/p-1
InChIKeyPMHQGUPPPMWDDL-UHFFFAOYSA-M
MW413.32 g/mol
LogP-0.24
Rot. Bonds6

About 2-[3-[2-(dimethylamino)acetyl]pyridin-1-ium-1-yl]-1-naphthalen-1-ylethanone bromide

2-[3-[2-(dimethylamino)acetyl]pyridin-1-ium-1-yl]-1-naphthalen-1-ylethanone bromide (PubChem CID 170895833) has the molecular formula C21H21BrN2O2 and a molecular weight of 413.32 g/mol. Its IUPAC name is 2-[3-[2-(dimethylamino)acetyl]pyridin-1-ium-1-yl]-1-naphthalen-1-ylethanone bromide.

Molecular Properties

Compound Name2-[3-[2-(dimethylamino)acetyl]pyridin-1-ium-1-yl]-1-naphthalen-1-ylethanone bromide
PubChem CID170895833
Molecular FormulaC21H21BrN2O2
Molecular Weight413.32 g/mol
Exact Mass412.08
IUPAC Name2-[3-[2-(dimethylamino)acetyl]pyridin-1-ium-1-yl]-1-naphthalen-1-ylethanone bromide
SMILESCN(C)CC(=O)c1ccc[n+](CC(=O)c2cccc3ccccc23)c1.[Br-]
InChIInChI=1S/C21H21N2O2.BrH/c1-22(2)14-20(24)17-9-6-12-23(13-17)15-21(25)19-11-5-8-16-7-3-4-10-18(16)19;/h3-13H,14-15H2,1-2H3;1H/q+1;/p-1
InChIKeyPMHQGUPPPMWDDL-UHFFFAOYSA-M
XLogP-0.24
TPSA41.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.32
LogP ≤ 5-0.24
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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Related Compounds

2-(3-methylpyridin-1-ium-1-yl)-1-naphthalen-1-ylethanone bromide
CID 44723833
2-[3-[2-(dimethylamino)acetyl]pyridin-1-ium-1-yl]-1-(3-nitrophenyl)ethanone bromide
CID 170895828
2-(3,5-dimethylpyridin-1-ium-1-yl)-1-naphthalen-1-ylethanone;hydrobromide
CID 126959105
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
1-[2-(2-fluorophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxamide
CID 8831503
1-[2-(2-nitrophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxylic acid bromide
CID 11122133
2-(3-acetylpyridin-1-ium-1-yl)-N-naphthalen-1-ylacetamide
CID 2701298
4-methyl-1-naphthalen-1-ylpent-4-en-1-one
CID 114473529
1-naphthalen-1-yl-2-(4-naphthalen-1-ylpyrimidin-1-ium-1-yl)ethanone;hydrobromide
CID 126958459
2-(3-acetylpyridin-1-ium-1-yl)-1-(4-methoxyphenyl)ethanone bromide
CID 23007438
2-(3-acetylpyridin-1-ium-1-yl)acetamide bromide
CID 23007435

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(dimethylamino)acetyl]pyridin-1-ium-1-yl]-1-naphthalen-1-ylethanone bromide?
The IUPAC name of 2-[3-[2-(dimethylamino)acetyl]pyridin-1-ium-1-yl]-1-naphthalen-1-ylethanone bromide (CID 170895833) is 2-[3-[2-(dimethylamino)acetyl]pyridin-1-ium-1-yl]-1-naphthalen-1-ylethanone bromide.
What is the SMILES notation for 2-[3-[2-(dimethylamino)acetyl]pyridin-1-ium-1-yl]-1-naphthalen-1-ylethanone bromide?
The canonical SMILES for 2-[3-[2-(dimethylamino)acetyl]pyridin-1-ium-1-yl]-1-naphthalen-1-ylethanone bromide is CN(C)CC(=O)c1ccc[n+](CC(=O)c2cccc3ccccc23)c1.[Br-].
What is the InChIKey of 2-[3-[2-(dimethylamino)acetyl]pyridin-1-ium-1-yl]-1-naphthalen-1-ylethanone bromide?
The InChIKey is PMHQGUPPPMWDDL-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H21N2O2.BrH/c1-22(2)14-20(24)17-9-6-12-23(13-17)15-21(25)19-11-5-8-16-7-3-4-10-18(16)19;/h3-13H,14-15H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 2-[3-[2-(dimethylamino)acetyl]pyridin-1-ium-1-yl]-1-naphthalen-1-ylethanone bromide?
2-[3-[2-(dimethylamino)acetyl]pyridin-1-ium-1-yl]-1-naphthalen-1-ylethanone bromide has a molecular weight of 413.32 g/mol, XLogP of -0.24, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(dimethylamino)acetyl]pyridin-1-ium-1-yl]-1-naphthalen-1-ylethanone bromide is sourced from PubChem (CID 170895833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).