1-(4-ethoxyphenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone chloride

C16H18ClNO2 — CID 15945165

IUPAC1-(4-ethoxyphenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone chloride
SMILESCCOc1ccc(C(=O)C[n+]2ccccc2C)cc1.[Cl-]
InChIInChI=1S/C16H18NO2.ClH/c1-3-19-15-9-7-14(8-10-15)16(18)12-17-11-5-4-6-13(17)2;/h4-11H,3,12H2,1-2H3;1H/q+1;/p-1
InChIKeyUCCBSOZCMZSRCM-UHFFFAOYSA-M
MW291.78 g/mol
LogP-0.43
Rot. Bonds5

About 1-(4-ethoxyphenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone chloride

1-(4-ethoxyphenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone chloride (PubChem CID 15945165) has the molecular formula C16H18ClNO2 and a molecular weight of 291.78 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone chloride.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone chloride
PubChem CID15945165
Molecular FormulaC16H18ClNO2
Molecular Weight291.78 g/mol
Exact Mass291.10
IUPAC Name1-(4-ethoxyphenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone chloride
SMILESCCOc1ccc(C(=O)C[n+]2ccccc2C)cc1.[Cl-]
InChIInChI=1S/C16H18NO2.ClH/c1-3-19-15-9-7-14(8-10-15)16(18)12-17-11-5-4-6-13(17)2;/h4-11H,3,12H2,1-2H3;1H/q+1;/p-1
InChIKeyUCCBSOZCMZSRCM-UHFFFAOYSA-M
XLogP-0.43
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.78
LogP ≤ 5-0.43
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone chloride?
The IUPAC name of 1-(4-ethoxyphenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone chloride (CID 15945165) is 1-(4-ethoxyphenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone chloride.
What is the SMILES notation for 1-(4-ethoxyphenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone chloride?
The canonical SMILES for 1-(4-ethoxyphenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone chloride is CCOc1ccc(C(=O)C[n+]2ccccc2C)cc1.[Cl-].
What is the InChIKey of 1-(4-ethoxyphenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone chloride?
The InChIKey is UCCBSOZCMZSRCM-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H18NO2.ClH/c1-3-19-15-9-7-14(8-10-15)16(18)12-17-11-5-4-6-13(17)2;/h4-11H,3,12H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-(4-ethoxyphenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone chloride?
1-(4-ethoxyphenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone chloride has a molecular weight of 291.78 g/mol, XLogP of -0.43, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone chloride is sourced from PubChem (CID 15945165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).