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

C21H19BrNO3+ — CID 126958708

IUPAC2-(4-benzoylpyridin-1-ium-1-yl)-1-(4-methoxyphenyl)ethanone;hydrobromide
SMILESBr.COc1ccc(C(=O)C[n+]2ccc(C(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C21H18NO3.BrH/c1-25-19-9-7-16(8-10-19)20(23)15-22-13-11-18(12-14-22)21(24)17-5-3-2-4-6-17;/h2-14H,15H2,1H3;1H/q+1;
InChIKeyVJXDZVKHLUGTQS-UHFFFAOYSA-N
MW413.29 g/mol
LogP3.67
Rot. Bonds6

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

2-(4-benzoylpyridin-1-ium-1-yl)-1-(4-methoxyphenyl)ethanone;hydrobromide (PubChem CID 126958708) has the molecular formula C21H19BrNO3+ and a molecular weight of 413.29 g/mol. Its IUPAC name is 2-(4-benzoylpyridin-1-ium-1-yl)-1-(4-methoxyphenyl)ethanone;hydrobromide.

Molecular Properties

Compound Name2-(4-benzoylpyridin-1-ium-1-yl)-1-(4-methoxyphenyl)ethanone;hydrobromide
PubChem CID126958708
Molecular FormulaC21H19BrNO3+
Molecular Weight413.29 g/mol
Exact Mass412.05
IUPAC Name2-(4-benzoylpyridin-1-ium-1-yl)-1-(4-methoxyphenyl)ethanone;hydrobromide
SMILESBr.COc1ccc(C(=O)C[n+]2ccc(C(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C21H18NO3.BrH/c1-25-19-9-7-16(8-10-19)20(23)15-22-13-11-18(12-14-22)21(24)17-5-3-2-4-6-17;/h2-14H,15H2,1H3;1H/q+1;
InChIKeyVJXDZVKHLUGTQS-UHFFFAOYSA-N
XLogP3.67
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.29
LogP ≤ 53.67
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

1-(4-methoxyphenyl)-2-pyridin-1-ium-1-ylethanone bromide
CID 11709318
1-(4-methoxyphenyl)-2-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanone;hydrobromide
CID 126959385
2-[4-(4-methoxyphenyl)pyrimidin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone;hydrobromide
CID 126958249
[4-[2,2-bis(4-methoxyphenyl)-1-phenylethenyl]phenyl]-phenylmethanone
CID 134955229
2-(4-benzoylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone
CID 3667986
2-(3-acetylpyridin-1-ium-1-yl)-1-(4-methoxyphenyl)ethanone bromide
CID 23007438
2-[4-(anthracene-9-carbonyl)pyridin-1-ium-1-yl]-1-phenylethanone
CID 139731824
1-(4-methoxyphenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone;hydrobromide
CID 126959287
2-[4-(hydroxyiminomethyl)pyridin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide
CID 137228570
1-[2-(4-methoxyphenyl)-2-oxoethyl]pyridin-1-ium-3-carboxamide bromide
CID 23007433
2-(3-benzoylpyridin-1-ium-1-yl)-1-(4-ethoxyphenyl)ethanone bromide
CID 163329761
2-amino-1-(1-phenacylpyridin-1-ium-4-yl)ethanone
CID 170860195

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzoylpyridin-1-ium-1-yl)-1-(4-methoxyphenyl)ethanone;hydrobromide?
The IUPAC name of 2-(4-benzoylpyridin-1-ium-1-yl)-1-(4-methoxyphenyl)ethanone;hydrobromide (CID 126958708) is 2-(4-benzoylpyridin-1-ium-1-yl)-1-(4-methoxyphenyl)ethanone;hydrobromide.
What is the SMILES notation for 2-(4-benzoylpyridin-1-ium-1-yl)-1-(4-methoxyphenyl)ethanone;hydrobromide?
The canonical SMILES for 2-(4-benzoylpyridin-1-ium-1-yl)-1-(4-methoxyphenyl)ethanone;hydrobromide is Br.COc1ccc(C(=O)C[n+]2ccc(C(=O)c3ccccc3)cc2)cc1.
What is the InChIKey of 2-(4-benzoylpyridin-1-ium-1-yl)-1-(4-methoxyphenyl)ethanone;hydrobromide?
The InChIKey is VJXDZVKHLUGTQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18NO3.BrH/c1-25-19-9-7-16(8-10-19)20(23)15-22-13-11-18(12-14-22)21(24)17-5-3-2-4-6-17;/h2-14H,15H2,1H3;1H/q+1;.
What are the key properties of 2-(4-benzoylpyridin-1-ium-1-yl)-1-(4-methoxyphenyl)ethanone;hydrobromide?
2-(4-benzoylpyridin-1-ium-1-yl)-1-(4-methoxyphenyl)ethanone;hydrobromide has a molecular weight of 413.29 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzoylpyridin-1-ium-1-yl)-1-(4-methoxyphenyl)ethanone;hydrobromide is sourced from PubChem (CID 126958708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).