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

C15H14NO2+ — CID 788688

IUPAC4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-methylpyridin-1-ium
SMILESC[n+]1ccc(/C=C/c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C15H14NO2/c1-16-8-6-12(7-9-16)2-3-13-4-5-14-15(10-13)18-11-17-14/h2-10H,11H2,1H3/q+1/b3-2+
InChIKeyLJLSLTZSSJRLMY-NSCUHMNNSA-N
MW240.28 g/mol
LogP2.41
Rot. Bonds2

About 4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-methylpyridin-1-ium

4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-methylpyridin-1-ium (PubChem CID 788688) has the molecular formula C15H14NO2+ and a molecular weight of 240.28 g/mol. Its IUPAC name is 4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-methylpyridin-1-ium.

Molecular Properties

Compound Name4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-methylpyridin-1-ium
PubChem CID788688
Molecular FormulaC15H14NO2+
Molecular Weight240.28 g/mol
Exact Mass240.10
IUPAC Name4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-methylpyridin-1-ium
SMILESC[n+]1ccc(/C=C/c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C15H14NO2/c1-16-8-6-12(7-9-16)2-3-13-4-5-14-15(10-13)18-11-17-14/h2-10H,11H2,1H3/q+1/b3-2+
InChIKeyLJLSLTZSSJRLMY-NSCUHMNNSA-N
XLogP2.41
TPSA22.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 52.41
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-ethylpyridin-1-ium
CID 6032723
5-[(Z)-2-bromoethenyl]-1,3-benzodioxole
CID 11310703
formaldehyde;5-[(E)-prop-1-enyl]-1,3-benzodioxole
CID 6442051
4-[2-(1,3-benzodioxol-5-yl)ethenyl]-2-fluoroaniline
CID 153491155
(Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one
CID 5385558
(E)-3-(1,3-benzodioxol-5-yl)prop-2-enal
CID 5374493
5-[(E)-2-[4-(dimethylsulfamoylamino)phenyl]ethenyl]-1,3-benzodioxole
CID 146600036
2-[2-(1,3-benzodioxol-5-yl)ethenyl]-1,3,3-trimethylindol-1-ium
CID 75196163
2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium iodide
CID 175653376
2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-prop-2-enylpyridin-1-ium
CID 6081819
1-(1,3-benzodioxol-5-yl)-4-methylpent-1-en-3-ol
CID 3045182
(E)-4-(1,3-benzodioxol-5-yl)-1-(dimethylamino)but-3-en-2-ol
CID 145453443

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-methylpyridin-1-ium?
The IUPAC name of 4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-methylpyridin-1-ium (CID 788688) is 4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-methylpyridin-1-ium.
What is the SMILES notation for 4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-methylpyridin-1-ium?
The canonical SMILES for 4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-methylpyridin-1-ium is C[n+]1ccc(/C=C/c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-methylpyridin-1-ium?
The InChIKey is LJLSLTZSSJRLMY-NSCUHMNNSA-N. The full InChI is InChI=1S/C15H14NO2/c1-16-8-6-12(7-9-16)2-3-13-4-5-14-15(10-13)18-11-17-14/h2-10H,11H2,1H3/q+1/b3-2+.
What are the key properties of 4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-methylpyridin-1-ium?
4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-methylpyridin-1-ium has a molecular weight of 240.28 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-methylpyridin-1-ium is sourced from PubChem (CID 788688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).