1-benzyl-5-methoxy-2-methylpyridin-1-ium

C14H16NO+ — CID 100989796

IUPAC1-benzyl-5-methoxy-2-methylpyridin-1-ium
SMILESCOc1ccc(C)[n+](Cc2ccccc2)c1
InChIInChI=1S/C14H16NO/c1-12-8-9-14(16-2)11-15(12)10-13-6-4-3-5-7-13/h3-9,11H,10H2,1-2H3/q+1
InChIKeyVRWYRXUIOPJSBK-UHFFFAOYSA-N
MW214.29 g/mol
LogP2.34
Rot. Bonds3

About 1-benzyl-5-methoxy-2-methylpyridin-1-ium

1-benzyl-5-methoxy-2-methylpyridin-1-ium (PubChem CID 100989796) has the molecular formula C14H16NO+ and a molecular weight of 214.29 g/mol. Its IUPAC name is 1-benzyl-5-methoxy-2-methylpyridin-1-ium.

Molecular Properties

Compound Name1-benzyl-5-methoxy-2-methylpyridin-1-ium
PubChem CID100989796
Molecular FormulaC14H16NO+
Molecular Weight214.29 g/mol
Exact Mass214.12
IUPAC Name1-benzyl-5-methoxy-2-methylpyridin-1-ium
SMILESCOc1ccc(C)[n+](Cc2ccccc2)c1
InChIInChI=1S/C14H16NO/c1-12-8-9-14(16-2)11-15(12)10-13-6-4-3-5-7-13/h3-9,11H,10H2,1-2H3/q+1
InChIKeyVRWYRXUIOPJSBK-UHFFFAOYSA-N
XLogP2.34
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-2-methylpyridin-1-ium;hydroiodide
CID 126958075
1-[(4-methoxyphenyl)methyl]-2,4-diphenylpyridin-1-ium
CID 3839300
1-methoxy-4-(4-phenylbutyl)benzene
CID 15647797
1-benzyl-4-methoxypyridin-1-ium chloride
CID 86092210
1-hydroxy-5-methoxy-2-methylpyridin-1-ium
CID 142869474
5-methoxy-1,2-dimethylpyridin-1-ium
CID 100989788
1-methoxy-4-(6-phenylhexyl)benzene
CID 54077830
2-chloro-1-[(4-methoxyphenyl)methyl]pyridin-1-ium
CID 15766527
2-bromo-1-[(4-methoxyphenyl)methyl]pyridin-1-ium
CID 175795084
bromomethylbenzene;1-(bromomethyl)-4-methoxybenzene
CID 70390972
1-benzyl-4-methoxybenzene;molecular nitrogen
CID 175140604
anisole;ethane;ethylbenzene;toluene
CID 91215230

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-methoxy-2-methylpyridin-1-ium?
The IUPAC name of 1-benzyl-5-methoxy-2-methylpyridin-1-ium (CID 100989796) is 1-benzyl-5-methoxy-2-methylpyridin-1-ium.
What is the SMILES notation for 1-benzyl-5-methoxy-2-methylpyridin-1-ium?
The canonical SMILES for 1-benzyl-5-methoxy-2-methylpyridin-1-ium is COc1ccc(C)[n+](Cc2ccccc2)c1.
What is the InChIKey of 1-benzyl-5-methoxy-2-methylpyridin-1-ium?
The InChIKey is VRWYRXUIOPJSBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16NO/c1-12-8-9-14(16-2)11-15(12)10-13-6-4-3-5-7-13/h3-9,11H,10H2,1-2H3/q+1.
What are the key properties of 1-benzyl-5-methoxy-2-methylpyridin-1-ium?
1-benzyl-5-methoxy-2-methylpyridin-1-ium has a molecular weight of 214.29 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-methoxy-2-methylpyridin-1-ium is sourced from PubChem (CID 100989796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).