2-[(E)-2-(3-methoxyphenyl)ethenyl]-1-methylpyridin-1-ium

C15H16NO+ — CID 10970233

IUPAC2-[(E)-2-(3-methoxyphenyl)ethenyl]-1-methylpyridin-1-ium
SMILESCOc1cccc(/C=C/c2cccc[n+]2C)c1
InChIInChI=1S/C15H16NO/c1-16-11-4-3-7-14(16)10-9-13-6-5-8-15(12-13)17-2/h3-12H,1-2H3/q+1/b10-9+
InChIKeyQREDJFWDQHCCMO-MDZDMXLPSA-N
MW226.30 g/mol
LogP2.69
Rot. Bonds3

About 2-[(E)-2-(3-methoxyphenyl)ethenyl]-1-methylpyridin-1-ium

2-[(E)-2-(3-methoxyphenyl)ethenyl]-1-methylpyridin-1-ium (PubChem CID 10970233) has the molecular formula C15H16NO+ and a molecular weight of 226.30 g/mol. Its IUPAC name is 2-[(E)-2-(3-methoxyphenyl)ethenyl]-1-methylpyridin-1-ium.

Molecular Properties

Compound Name2-[(E)-2-(3-methoxyphenyl)ethenyl]-1-methylpyridin-1-ium
PubChem CID10970233
Molecular FormulaC15H16NO+
Molecular Weight226.30 g/mol
Exact Mass226.12
IUPAC Name2-[(E)-2-(3-methoxyphenyl)ethenyl]-1-methylpyridin-1-ium
SMILESCOc1cccc(/C=C/c2cccc[n+]2C)c1
InChIInChI=1S/C15H16NO/c1-16-11-4-3-7-14(16)10-9-13-6-5-8-15(12-13)17-2/h3-12H,1-2H3/q+1/b10-9+
InChIKeyQREDJFWDQHCCMO-MDZDMXLPSA-N
XLogP2.69
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 52.69
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-methyl-2-[2-(2,4,6-trimethoxyphenyl)ethenyl]pyridin-1-ium
CID 3410175
N,N-dimethyl-3-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline
CID 102504283
1-methyl-2-[(E)-2-[3-(2-phenylethynyl)phenyl]ethenyl]pyridin-1-ium
CID 6489988
1-methyl-2-[(Z)-2-(2,4,6-trimethoxyphenyl)ethenyl]pyridin-1-ium iodide
CID 54612482
2-methoxy-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]phenol iodide
CID 14260711
1-methyl-2-[(E)-2-[3-(2-phenylethynyl)phenyl]ethenyl]pyridin-1-ium iodide
CID 171669030
3-[(E)-2-(3-methoxyphenyl)ethenyl]phenol
CID 11401879
3,6-bis[2-(1-methylpyridin-1-ium-2-yl)ethenyl]-9H-carbazole
CID 68576558
2-[(E)-2-(4-ethoxyphenyl)ethenyl]-1-methylpyridin-1-ium;hydroiodide
CID 126960250
3-[(E)-2-(3-methoxyphenyl)ethenyl]-N,N-dimethylaniline
CID 89046788
1-[(E)-but-1-enyl]-3-methoxybenzene
CID 5382989
2-ethoxy-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]phenol
CID 6489963

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(3-methoxyphenyl)ethenyl]-1-methylpyridin-1-ium?
The IUPAC name of 2-[(E)-2-(3-methoxyphenyl)ethenyl]-1-methylpyridin-1-ium (CID 10970233) is 2-[(E)-2-(3-methoxyphenyl)ethenyl]-1-methylpyridin-1-ium.
What is the SMILES notation for 2-[(E)-2-(3-methoxyphenyl)ethenyl]-1-methylpyridin-1-ium?
The canonical SMILES for 2-[(E)-2-(3-methoxyphenyl)ethenyl]-1-methylpyridin-1-ium is COc1cccc(/C=C/c2cccc[n+]2C)c1.
What is the InChIKey of 2-[(E)-2-(3-methoxyphenyl)ethenyl]-1-methylpyridin-1-ium?
The InChIKey is QREDJFWDQHCCMO-MDZDMXLPSA-N. The full InChI is InChI=1S/C15H16NO/c1-16-11-4-3-7-14(16)10-9-13-6-5-8-15(12-13)17-2/h3-12H,1-2H3/q+1/b10-9+.
What are the key properties of 2-[(E)-2-(3-methoxyphenyl)ethenyl]-1-methylpyridin-1-ium?
2-[(E)-2-(3-methoxyphenyl)ethenyl]-1-methylpyridin-1-ium has a molecular weight of 226.30 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(3-methoxyphenyl)ethenyl]-1-methylpyridin-1-ium is sourced from PubChem (CID 10970233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).