2-(3-benzoylpyridin-1-ium-1-yl)-1-(4-ethoxyphenyl)ethanone bromide

C22H20BrNO3 — CID 163329761

IUPAC2-(3-benzoylpyridin-1-ium-1-yl)-1-(4-ethoxyphenyl)ethanone bromide
SMILESCCOc1ccc(C(=O)C[n+]2cccc(C(=O)c3ccccc3)c2)cc1.[Br-]
InChIInChI=1S/C22H20NO3.BrH/c1-2-26-20-12-10-17(11-13-20)21(24)16-23-14-6-9-19(15-23)22(25)18-7-4-3-5-8-18;/h3-15H,2,16H2,1H3;1H/q+1;/p-1
InChIKeySWCDYDGZXCKVJL-UHFFFAOYSA-M
MW426.31 g/mol
LogP0.49
Rot. Bonds7

About 2-(3-benzoylpyridin-1-ium-1-yl)-1-(4-ethoxyphenyl)ethanone bromide

2-(3-benzoylpyridin-1-ium-1-yl)-1-(4-ethoxyphenyl)ethanone bromide (PubChem CID 163329761) has the molecular formula C22H20BrNO3 and a molecular weight of 426.31 g/mol. Its IUPAC name is 2-(3-benzoylpyridin-1-ium-1-yl)-1-(4-ethoxyphenyl)ethanone bromide.

Molecular Properties

Compound Name2-(3-benzoylpyridin-1-ium-1-yl)-1-(4-ethoxyphenyl)ethanone bromide
PubChem CID163329761
Molecular FormulaC22H20BrNO3
Molecular Weight426.31 g/mol
Exact Mass425.06
IUPAC Name2-(3-benzoylpyridin-1-ium-1-yl)-1-(4-ethoxyphenyl)ethanone bromide
SMILESCCOc1ccc(C(=O)C[n+]2cccc(C(=O)c3ccccc3)c2)cc1.[Br-]
InChIInChI=1S/C22H20NO3.BrH/c1-2-26-20-12-10-17(11-13-20)21(24)16-23-14-6-9-19(15-23)22(25)18-7-4-3-5-8-18;/h3-15H,2,16H2,1H3;1H/q+1;/p-1
InChIKeySWCDYDGZXCKVJL-UHFFFAOYSA-M
XLogP0.49
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.31
LogP ≤ 50.49
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-acetylpyridin-1-ium-1-yl)-1-(4-methoxyphenyl)ethanone bromide
CID 23007438
1-[2-(4-methoxyphenyl)-2-oxoethyl]pyridin-1-ium-3-carboxamide bromide
CID 23007433
1-(4-ethoxyphenyl)-2-pyrazin-1-ium-1-ylethanone
CID 139735864
2-(4-benzoylpyridin-1-ium-1-yl)-1-(4-methoxyphenyl)ethanone;hydrobromide
CID 126958708
[2-(4-ethoxyphenyl)-2-oxoethyl] 4-benzoylbenzoate
CID 7203723
tris(1-phenyl-2-pyridin-1-ium-1-ylethanone);tribromide
CID 174706488
1-(4-methoxyphenyl)-2-pyridin-1-ium-1-ylethanone bromide
CID 11709318
(3-bromophenyl)-(4-ethoxyphenyl)methanone
CID 24723180
(4-ethoxyphenyl)-(3-methylsulfonylphenyl)methanone
CID 43338379
2-(3-butylpyridin-1-ium-1-yl)-1-phenylethanone
CID 22462652
(1-methoxypyridin-1-ium-3-yl)-phenylmethanone
CID 58571661
2-(3-chloropyridin-1-ium-1-yl)-1-phenylethanone;hydrobromide
CID 126959206

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzoylpyridin-1-ium-1-yl)-1-(4-ethoxyphenyl)ethanone bromide?
The IUPAC name of 2-(3-benzoylpyridin-1-ium-1-yl)-1-(4-ethoxyphenyl)ethanone bromide (CID 163329761) is 2-(3-benzoylpyridin-1-ium-1-yl)-1-(4-ethoxyphenyl)ethanone bromide.
What is the SMILES notation for 2-(3-benzoylpyridin-1-ium-1-yl)-1-(4-ethoxyphenyl)ethanone bromide?
The canonical SMILES for 2-(3-benzoylpyridin-1-ium-1-yl)-1-(4-ethoxyphenyl)ethanone bromide is CCOc1ccc(C(=O)C[n+]2cccc(C(=O)c3ccccc3)c2)cc1.[Br-].
What is the InChIKey of 2-(3-benzoylpyridin-1-ium-1-yl)-1-(4-ethoxyphenyl)ethanone bromide?
The InChIKey is SWCDYDGZXCKVJL-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H20NO3.BrH/c1-2-26-20-12-10-17(11-13-20)21(24)16-23-14-6-9-19(15-23)22(25)18-7-4-3-5-8-18;/h3-15H,2,16H2,1H3;1H/q+1;/p-1.
What are the key properties of 2-(3-benzoylpyridin-1-ium-1-yl)-1-(4-ethoxyphenyl)ethanone bromide?
2-(3-benzoylpyridin-1-ium-1-yl)-1-(4-ethoxyphenyl)ethanone bromide has a molecular weight of 426.31 g/mol, XLogP of 0.49, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzoylpyridin-1-ium-1-yl)-1-(4-ethoxyphenyl)ethanone bromide is sourced from PubChem (CID 163329761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).