2-(4-benzyl-2,5-dimethylpyridin-1-ium-1-yl)-1-(4-bromophenyl)ethanone

C22H21BrNO+ — CID 12528659

IUPAC2-(4-benzyl-2,5-dimethylpyridin-1-ium-1-yl)-1-(4-bromophenyl)ethanone
SMILESCc1c[n+](CC(=O)c2ccc(Br)cc2)c(C)cc1Cc1ccccc1
InChIInChI=1S/C22H21BrNO/c1-16-14-24(15-22(25)19-8-10-21(23)11-9-19)17(2)12-20(16)13-18-6-4-3-5-7-18/h3-12,14H,13,15H2,1-2H3/q+1
InChIKeyNIRYAAGJUDIAHB-UHFFFAOYSA-N
MW395.32 g/mol
LogP4.83
Rot. Bonds5

About 2-(4-benzyl-2,5-dimethylpyridin-1-ium-1-yl)-1-(4-bromophenyl)ethanone

2-(4-benzyl-2,5-dimethylpyridin-1-ium-1-yl)-1-(4-bromophenyl)ethanone (PubChem CID 12528659) has the molecular formula C22H21BrNO+ and a molecular weight of 395.32 g/mol. Its IUPAC name is 2-(4-benzyl-2,5-dimethylpyridin-1-ium-1-yl)-1-(4-bromophenyl)ethanone.

Molecular Properties

Compound Name2-(4-benzyl-2,5-dimethylpyridin-1-ium-1-yl)-1-(4-bromophenyl)ethanone
PubChem CID12528659
Molecular FormulaC22H21BrNO+
Molecular Weight395.32 g/mol
Exact Mass394.08
IUPAC Name2-(4-benzyl-2,5-dimethylpyridin-1-ium-1-yl)-1-(4-bromophenyl)ethanone
SMILESCc1c[n+](CC(=O)c2ccc(Br)cc2)c(C)cc1Cc1ccccc1
InChIInChI=1S/C22H21BrNO/c1-16-14-24(15-22(25)19-8-10-21(23)11-9-19)17(2)12-20(16)13-18-6-4-3-5-7-18/h3-12,14H,13,15H2,1-2H3/q+1
InChIKeyNIRYAAGJUDIAHB-UHFFFAOYSA-N
XLogP4.83
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.32
LogP ≤ 54.83
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-(4-bromophenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone;hydrobromide
CID 126959290
3-benzyl-4-methylbenzoic acid
CID 22349488
1-(4-bromophenyl)-2-(2-chloropyridin-1-ium-1-yl)ethanone
CID 3755986
(2-benzylphenyl)-(4-bromophenyl)methanone
CID 141365768
1,4-dibenzyl-2,5-dimethylbenzene
CID 22920047
1-(4-bromophenyl)-2-(4,5-dimethyl-1,3-thiazol-3-ium-3-yl)ethanone
CID 2267287
4-benzyl-5-methylbenzene-1,2-diol
CID 146645349
1-(4-bromophenyl)-2-(6-methylquinolin-1-ium-1-yl)ethanone;hydrobromide
CID 126958166
2-[6-[2-(4-bromophenyl)-2-oxoethyl]-1-methylpyridin-1-ium-2-yl]-1-phenylethanone
CID 22719854
ethyl 3-benzyl-4-methylbenzoate
CID 86240773
2-[2-methyl-5-(2-phenylsulfanylethyl)pyridin-1-ium-1-yl]-1-phenylethanone bromide
CID 2894365
2-(2-methylpyridin-1-ium-1-yl)-1-phenylethanone iodide
CID 14438048

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzyl-2,5-dimethylpyridin-1-ium-1-yl)-1-(4-bromophenyl)ethanone?
The IUPAC name of 2-(4-benzyl-2,5-dimethylpyridin-1-ium-1-yl)-1-(4-bromophenyl)ethanone (CID 12528659) is 2-(4-benzyl-2,5-dimethylpyridin-1-ium-1-yl)-1-(4-bromophenyl)ethanone.
What is the SMILES notation for 2-(4-benzyl-2,5-dimethylpyridin-1-ium-1-yl)-1-(4-bromophenyl)ethanone?
The canonical SMILES for 2-(4-benzyl-2,5-dimethylpyridin-1-ium-1-yl)-1-(4-bromophenyl)ethanone is Cc1c[n+](CC(=O)c2ccc(Br)cc2)c(C)cc1Cc1ccccc1.
What is the InChIKey of 2-(4-benzyl-2,5-dimethylpyridin-1-ium-1-yl)-1-(4-bromophenyl)ethanone?
The InChIKey is NIRYAAGJUDIAHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrNO/c1-16-14-24(15-22(25)19-8-10-21(23)11-9-19)17(2)12-20(16)13-18-6-4-3-5-7-18/h3-12,14H,13,15H2,1-2H3/q+1.
What are the key properties of 2-(4-benzyl-2,5-dimethylpyridin-1-ium-1-yl)-1-(4-bromophenyl)ethanone?
2-(4-benzyl-2,5-dimethylpyridin-1-ium-1-yl)-1-(4-bromophenyl)ethanone has a molecular weight of 395.32 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzyl-2,5-dimethylpyridin-1-ium-1-yl)-1-(4-bromophenyl)ethanone is sourced from PubChem (CID 12528659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).