2-(4-benzylpyridin-1-ium-1-yl)-1-(2,4-dimethoxyphenyl)ethanone

C22H22NO3+ — CID 4651882

IUPAC2-(4-benzylpyridin-1-ium-1-yl)-1-(2,4-dimethoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)C[n+]2ccc(Cc3ccccc3)cc2)c(OC)c1
InChIInChI=1S/C22H22NO3/c1-25-19-8-9-20(22(15-19)26-2)21(24)16-23-12-10-18(11-13-23)14-17-6-4-3-5-7-17/h3-13,15H,14,16H2,1-2H3/q+1
InChIKeyKDQQUOUTARUKAG-UHFFFAOYSA-N
MW348.42 g/mol
LogP3.46
Rot. Bonds7

About 2-(4-benzylpyridin-1-ium-1-yl)-1-(2,4-dimethoxyphenyl)ethanone

2-(4-benzylpyridin-1-ium-1-yl)-1-(2,4-dimethoxyphenyl)ethanone (PubChem CID 4651882) has the molecular formula C22H22NO3+ and a molecular weight of 348.42 g/mol. Its IUPAC name is 2-(4-benzylpyridin-1-ium-1-yl)-1-(2,4-dimethoxyphenyl)ethanone.

Molecular Properties

Compound Name2-(4-benzylpyridin-1-ium-1-yl)-1-(2,4-dimethoxyphenyl)ethanone
PubChem CID4651882
Molecular FormulaC22H22NO3+
Molecular Weight348.42 g/mol
Exact Mass348.16
IUPAC Name2-(4-benzylpyridin-1-ium-1-yl)-1-(2,4-dimethoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)C[n+]2ccc(Cc3ccccc3)cc2)c(OC)c1
InChIInChI=1S/C22H22NO3/c1-25-19-8-9-20(22(15-19)26-2)21(24)16-23-12-10-18(11-13-23)14-17-6-4-3-5-7-17/h3-13,15H,14,16H2,1-2H3/q+1
InChIKeyKDQQUOUTARUKAG-UHFFFAOYSA-N
XLogP3.46
TPSA39.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 53.46
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-(4-benzylpyridin-1-ium-1-yl)-1-(3-methoxyphenyl)ethanone bromide
CID 44723893
1-(2,4-dimethoxyphenyl)-2-(1,3-thiazol-3-ium-3-yl)ethanone bromide
CID 22734952
1-(2,4-dimethoxyphenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)ethanone
CID 8876973
3-amino-1-(2,4-dimethoxyphenyl)propan-1-one
CID 93183350
2-anilino-1-(2,4-dimethoxyphenyl)ethanone
CID 94281074
2-(4-benzylpyridin-1-ium-1-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 8860463
1-(2,4-dimethoxyphenyl)-2-(3-methylphenyl)ethanone
CID 62387371
[5-methoxy-2-(2-phenylacetyl)phenyl] acetate
CID 12582102
2,4-dimethoxybenzoic acid
CID 7052
2,4-dimethoxybenzoic acid
CID 67450326
2-phenyl-1-(2,4,5-trimethoxyphenyl)ethanone
CID 15228893
1-(2-bromo-4,5-dimethoxyphenyl)-2-(4-methoxypyridin-1-ium-1-yl)ethanone bromide
CID 53344106

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpyridin-1-ium-1-yl)-1-(2,4-dimethoxyphenyl)ethanone?
The IUPAC name of 2-(4-benzylpyridin-1-ium-1-yl)-1-(2,4-dimethoxyphenyl)ethanone (CID 4651882) is 2-(4-benzylpyridin-1-ium-1-yl)-1-(2,4-dimethoxyphenyl)ethanone.
What is the SMILES notation for 2-(4-benzylpyridin-1-ium-1-yl)-1-(2,4-dimethoxyphenyl)ethanone?
The canonical SMILES for 2-(4-benzylpyridin-1-ium-1-yl)-1-(2,4-dimethoxyphenyl)ethanone is COc1ccc(C(=O)C[n+]2ccc(Cc3ccccc3)cc2)c(OC)c1.
What is the InChIKey of 2-(4-benzylpyridin-1-ium-1-yl)-1-(2,4-dimethoxyphenyl)ethanone?
The InChIKey is KDQQUOUTARUKAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22NO3/c1-25-19-8-9-20(22(15-19)26-2)21(24)16-23-12-10-18(11-13-23)14-17-6-4-3-5-7-17/h3-13,15H,14,16H2,1-2H3/q+1.
What are the key properties of 2-(4-benzylpyridin-1-ium-1-yl)-1-(2,4-dimethoxyphenyl)ethanone?
2-(4-benzylpyridin-1-ium-1-yl)-1-(2,4-dimethoxyphenyl)ethanone has a molecular weight of 348.42 g/mol, XLogP of 3.46, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpyridin-1-ium-1-yl)-1-(2,4-dimethoxyphenyl)ethanone is sourced from PubChem (CID 4651882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).