2-(4-benzylpyridin-1-ium-1-yl)-1-(3-methoxyphenyl)ethanone bromide

C21H20BrNO2 — CID 44723893

IUPAC2-(4-benzylpyridin-1-ium-1-yl)-1-(3-methoxyphenyl)ethanone bromide
SMILESCOc1cccc(C(=O)C[n+]2ccc(Cc3ccccc3)cc2)c1.[Br-]
InChIInChI=1S/C21H20NO2.BrH/c1-24-20-9-5-8-19(15-20)21(23)16-22-12-10-18(11-13-22)14-17-6-3-2-4-7-17;/h2-13,15H,14,16H2,1H3;1H/q+1;/p-1
InChIKeyCFMOXKGQNTWVJY-UHFFFAOYSA-M
MW398.30 g/mol
LogP0.46
Rot. Bonds6

About 2-(4-benzylpyridin-1-ium-1-yl)-1-(3-methoxyphenyl)ethanone bromide

2-(4-benzylpyridin-1-ium-1-yl)-1-(3-methoxyphenyl)ethanone bromide (PubChem CID 44723893) has the molecular formula C21H20BrNO2 and a molecular weight of 398.30 g/mol. Its IUPAC name is 2-(4-benzylpyridin-1-ium-1-yl)-1-(3-methoxyphenyl)ethanone bromide.

Molecular Properties

Compound Name2-(4-benzylpyridin-1-ium-1-yl)-1-(3-methoxyphenyl)ethanone bromide
PubChem CID44723893
Molecular FormulaC21H20BrNO2
Molecular Weight398.30 g/mol
Exact Mass397.07
IUPAC Name2-(4-benzylpyridin-1-ium-1-yl)-1-(3-methoxyphenyl)ethanone bromide
SMILESCOc1cccc(C(=O)C[n+]2ccc(Cc3ccccc3)cc2)c1.[Br-]
InChIInChI=1S/C21H20NO2.BrH/c1-24-20-9-5-8-19(15-20)21(23)16-22-12-10-18(11-13-22)14-17-6-3-2-4-7-17;/h2-13,15H,14,16H2,1H3;1H/q+1;/p-1
InChIKeyCFMOXKGQNTWVJY-UHFFFAOYSA-M
XLogP0.46
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.30
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-(3-methoxyphenyl)-2-pyridin-1-ium-1-ylethanone chloride
CID 19432277
2-(4-acetylpyridin-1-ium-1-yl)-1-(3-methoxyphenyl)ethanone
CID 5043877
1-(3-methoxyphenyl)-2-(4-phenylpyrimidin-1-ium-1-yl)ethanone bromide
CID 44722505
2-(4-benzylpyridin-1-ium-1-yl)-1-(2,4-dimethoxyphenyl)ethanone
CID 4651882
1-(3-methoxyphenyl)-2-pyridin-1-ium-1-ylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139731716
2-(4-benzylpyridin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone bromide
CID 44723848
2-(4-benzylpyridin-1-ium-1-yl)-1-(4-iodophenyl)ethanone bromide
CID 71675343
2-(4-benzoylpyridin-1-ium-1-yl)-1-(4-methoxyphenyl)ethanone;hydrobromide
CID 126958708
3-[(3-methoxyphenyl)methyl]benzoic acid
CID 86242874
1-(3-methoxyphenyl)-2-phenylselanylethanone
CID 168868534
2-hydroxy-1-(3-methoxyphenyl)ethanone
CID 23505111
2-[2-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-1-(3-methoxyphenyl)ethanone
CID 135679430

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpyridin-1-ium-1-yl)-1-(3-methoxyphenyl)ethanone bromide?
The IUPAC name of 2-(4-benzylpyridin-1-ium-1-yl)-1-(3-methoxyphenyl)ethanone bromide (CID 44723893) is 2-(4-benzylpyridin-1-ium-1-yl)-1-(3-methoxyphenyl)ethanone bromide.
What is the SMILES notation for 2-(4-benzylpyridin-1-ium-1-yl)-1-(3-methoxyphenyl)ethanone bromide?
The canonical SMILES for 2-(4-benzylpyridin-1-ium-1-yl)-1-(3-methoxyphenyl)ethanone bromide is COc1cccc(C(=O)C[n+]2ccc(Cc3ccccc3)cc2)c1.[Br-].
What is the InChIKey of 2-(4-benzylpyridin-1-ium-1-yl)-1-(3-methoxyphenyl)ethanone bromide?
The InChIKey is CFMOXKGQNTWVJY-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H20NO2.BrH/c1-24-20-9-5-8-19(15-20)21(23)16-22-12-10-18(11-13-22)14-17-6-3-2-4-7-17;/h2-13,15H,14,16H2,1H3;1H/q+1;/p-1.
What are the key properties of 2-(4-benzylpyridin-1-ium-1-yl)-1-(3-methoxyphenyl)ethanone bromide?
2-(4-benzylpyridin-1-ium-1-yl)-1-(3-methoxyphenyl)ethanone bromide has a molecular weight of 398.30 g/mol, XLogP of 0.46, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpyridin-1-ium-1-yl)-1-(3-methoxyphenyl)ethanone bromide is sourced from PubChem (CID 44723893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).