2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-ethylpyridin-1-ium

C16H16NO2+ — CID 6032723

IUPAC2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-ethylpyridin-1-ium
SMILESCC[n+]1ccccc1/C=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C16H16NO2/c1-2-17-10-4-3-5-14(17)8-6-13-7-9-15-16(11-13)19-12-18-15/h3-11H,2,12H2,1H3/q+1/b8-6+
InChIKeyLRWKEDJMOANUIZ-SOFGYWHQSA-N
MW254.31 g/mol
LogP2.89
Rot. Bonds3

About 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-ethylpyridin-1-ium

2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-ethylpyridin-1-ium (PubChem CID 6032723) has the molecular formula C16H16NO2+ and a molecular weight of 254.31 g/mol. Its IUPAC name is 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-ethylpyridin-1-ium.

Molecular Properties

Compound Name2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-ethylpyridin-1-ium
PubChem CID6032723
Molecular FormulaC16H16NO2+
Molecular Weight254.31 g/mol
Exact Mass254.12
IUPAC Name2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-ethylpyridin-1-ium
SMILESCC[n+]1ccccc1/C=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C16H16NO2/c1-2-17-10-4-3-5-14(17)8-6-13-7-9-15-16(11-13)19-12-18-15/h3-11H,2,12H2,1H3/q+1/b8-6+
InChIKeyLRWKEDJMOANUIZ-SOFGYWHQSA-N
XLogP2.89
TPSA22.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 52.89
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-(1,3-benzodioxol-5-yl)ethenyl]-1-prop-2-enylpyridin-1-ium
CID 6081819
4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-methylpyridin-1-ium
CID 788688
2-[2-(3,4-dimethoxyphenyl)ethenyl]-1-ethylpyridin-1-ium
CID 5105203
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
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-bromoethenyl]-1,3-benzodioxole
CID 11310703
1-ethyl-2-[(E)-2-(1H-pyrrol-3-yl)ethenyl]pyridin-1-ium
CID 6140494
5-(3-phenylprop-1-enyl)-1,3-benzodioxole
CID 154074400
formaldehyde;5-[(E)-prop-1-enyl]-1,3-benzodioxole
CID 6442051
4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N-[4-[4-[4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N-methylanilino]butyldisulfanyl]butyl]-N-methylaniline
CID 76595618
2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium iodide
CID 175653376

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-ethylpyridin-1-ium?
The IUPAC name of 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-ethylpyridin-1-ium (CID 6032723) is 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-ethylpyridin-1-ium.
What is the SMILES notation for 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-ethylpyridin-1-ium?
The canonical SMILES for 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-ethylpyridin-1-ium is CC[n+]1ccccc1/C=C/c1ccc2c(c1)OCO2.
What is the InChIKey of 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-ethylpyridin-1-ium?
The InChIKey is LRWKEDJMOANUIZ-SOFGYWHQSA-N. The full InChI is InChI=1S/C16H16NO2/c1-2-17-10-4-3-5-14(17)8-6-13-7-9-15-16(11-13)19-12-18-15/h3-11H,2,12H2,1H3/q+1/b8-6+.
What are the key properties of 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-ethylpyridin-1-ium?
2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-ethylpyridin-1-ium has a molecular weight of 254.31 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-ethylpyridin-1-ium is sourced from PubChem (CID 6032723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).