2-[2-(3,4-dimethoxyphenyl)ethenyl]-1-ethylpyridin-1-ium

C17H20NO2+ — CID 5105203

IUPAC2-[2-(3,4-dimethoxyphenyl)ethenyl]-1-ethylpyridin-1-ium
SMILESCC[n+]1ccccc1C=Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C17H20NO2/c1-4-18-12-6-5-7-15(18)10-8-14-9-11-16(19-2)17(13-14)20-3/h5-13H,4H2,1-3H3/q+1
InChIKeyTXPQICNVODYCSE-UHFFFAOYSA-N
MW270.35 g/mol
LogP3.18
Rot. Bonds5

About 2-[2-(3,4-dimethoxyphenyl)ethenyl]-1-ethylpyridin-1-ium

2-[2-(3,4-dimethoxyphenyl)ethenyl]-1-ethylpyridin-1-ium (PubChem CID 5105203) has the molecular formula C17H20NO2+ and a molecular weight of 270.35 g/mol. Its IUPAC name is 2-[2-(3,4-dimethoxyphenyl)ethenyl]-1-ethylpyridin-1-ium.

Molecular Properties

Compound Name2-[2-(3,4-dimethoxyphenyl)ethenyl]-1-ethylpyridin-1-ium
PubChem CID5105203
Molecular FormulaC17H20NO2+
Molecular Weight270.35 g/mol
Exact Mass270.15
IUPAC Name2-[2-(3,4-dimethoxyphenyl)ethenyl]-1-ethylpyridin-1-ium
SMILESCC[n+]1ccccc1C=Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C17H20NO2/c1-4-18-12-6-5-7-15(18)10-8-14-9-11-16(19-2)17(13-14)20-3/h5-13H,4H2,1-3H3/q+1
InChIKeyTXPQICNVODYCSE-UHFFFAOYSA-N
XLogP3.18
TPSA22.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 53.18
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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Related Compounds

2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1-ethylpyridin-1-ium iodide
CID 45049537
4-[2-(3,4-dimethoxyphenyl)ethenyl]-1-ethylpyridin-1-ium;hydroiodide
CID 126960054
4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide
CID 171157409
5-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-2-hydroxybenzoic acid
CID 59693534
2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1-[3-[3-[2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]propyldisulfanyl]propyl]pyridin-1-ium
CID 89149814
1-ethyl-2-[(E)-2-(1H-pyrrol-3-yl)ethenyl]pyridin-1-ium
CID 6140494
N'-[4-[(E)-2-(1-ethylpyridin-1-ium-2-yl)ethenyl]phenyl]-N,N,N'-trimethylpropane-1,3-diamine
CID 143547026
2-methoxy-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]phenol iodide
CID 14260711
N-[4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]phenyl]-N'-[4-[(E)-2-(1-ethylpyridin-1-ium-2-yl)ethenyl]phenyl]-N,N'-dimethylbutane-1,4-diamine dichloride
CID 68819776
5-[(Z)-2-(3,4-dimethoxyphenyl)ethenyl]-2,3-dimethoxyphenol
CID 5386528
2-[2-[(E)-2-(3-ethoxy-4-hydroxyphenyl)ethenyl]pyridin-1-ium-1-yl]acetic acid chloride
CID 82026061
1,2-dimethoxy-4-[(E)-pent-1-enyl]benzene
CID 12892889

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethenyl]-1-ethylpyridin-1-ium?
The IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethenyl]-1-ethylpyridin-1-ium (CID 5105203) is 2-[2-(3,4-dimethoxyphenyl)ethenyl]-1-ethylpyridin-1-ium.
What is the SMILES notation for 2-[2-(3,4-dimethoxyphenyl)ethenyl]-1-ethylpyridin-1-ium?
The canonical SMILES for 2-[2-(3,4-dimethoxyphenyl)ethenyl]-1-ethylpyridin-1-ium is CC[n+]1ccccc1C=Cc1ccc(OC)c(OC)c1.
What is the InChIKey of 2-[2-(3,4-dimethoxyphenyl)ethenyl]-1-ethylpyridin-1-ium?
The InChIKey is TXPQICNVODYCSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20NO2/c1-4-18-12-6-5-7-15(18)10-8-14-9-11-16(19-2)17(13-14)20-3/h5-13H,4H2,1-3H3/q+1.
What are the key properties of 2-[2-(3,4-dimethoxyphenyl)ethenyl]-1-ethylpyridin-1-ium?
2-[2-(3,4-dimethoxyphenyl)ethenyl]-1-ethylpyridin-1-ium has a molecular weight of 270.35 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethoxyphenyl)ethenyl]-1-ethylpyridin-1-ium is sourced from PubChem (CID 5105203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).