2-(1-benzyl-4-methylpyridin-1-ium-3-yl)oxyethanol

C15H18NO2+ — CID 156699587

IUPAC2-(1-benzyl-4-methylpyridin-1-ium-3-yl)oxyethanol
SMILESCc1cc[n+](Cc2ccccc2)cc1OCCO
InChIInChI=1S/C15H18NO2/c1-13-7-8-16(12-15(13)18-10-9-17)11-14-5-3-2-4-6-14/h2-8,12,17H,9-11H2,1H3/q+1
InChIKeyZNCYKULLYGWFCI-UHFFFAOYSA-N
MW244.31 g/mol
LogP1.70
Rot. Bonds5

About 2-(1-benzyl-4-methylpyridin-1-ium-3-yl)oxyethanol

2-(1-benzyl-4-methylpyridin-1-ium-3-yl)oxyethanol (PubChem CID 156699587) has the molecular formula C15H18NO2+ and a molecular weight of 244.31 g/mol. Its IUPAC name is 2-(1-benzyl-4-methylpyridin-1-ium-3-yl)oxyethanol.

Molecular Properties

Compound Name2-(1-benzyl-4-methylpyridin-1-ium-3-yl)oxyethanol
PubChem CID156699587
Molecular FormulaC15H18NO2+
Molecular Weight244.31 g/mol
Exact Mass244.13
IUPAC Name2-(1-benzyl-4-methylpyridin-1-ium-3-yl)oxyethanol
SMILESCc1cc[n+](Cc2ccccc2)cc1OCCO
InChIInChI=1S/C15H18NO2/c1-13-7-8-16(12-15(13)18-10-9-17)11-14-5-3-2-4-6-14/h2-8,12,17H,9-11H2,1H3/q+1
InChIKeyZNCYKULLYGWFCI-UHFFFAOYSA-N
XLogP1.70
TPSA33.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.31
LogP ≤ 51.70
H-Bond Donors ≤ 51
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 2-(1-benzyl-4-methylpyridin-1-ium-3-yl)oxyethanol?
The IUPAC name of 2-(1-benzyl-4-methylpyridin-1-ium-3-yl)oxyethanol (CID 156699587) is 2-(1-benzyl-4-methylpyridin-1-ium-3-yl)oxyethanol.
What is the SMILES notation for 2-(1-benzyl-4-methylpyridin-1-ium-3-yl)oxyethanol?
The canonical SMILES for 2-(1-benzyl-4-methylpyridin-1-ium-3-yl)oxyethanol is Cc1cc[n+](Cc2ccccc2)cc1OCCO.
What is the InChIKey of 2-(1-benzyl-4-methylpyridin-1-ium-3-yl)oxyethanol?
The InChIKey is ZNCYKULLYGWFCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18NO2/c1-13-7-8-16(12-15(13)18-10-9-17)11-14-5-3-2-4-6-14/h2-8,12,17H,9-11H2,1H3/q+1.
What are the key properties of 2-(1-benzyl-4-methylpyridin-1-ium-3-yl)oxyethanol?
2-(1-benzyl-4-methylpyridin-1-ium-3-yl)oxyethanol has a molecular weight of 244.31 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzyl-4-methylpyridin-1-ium-3-yl)oxyethanol is sourced from PubChem (CID 156699587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).