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

C17H20INO2 — CID 45049537

IUPAC2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1-ethylpyridin-1-ium iodide
SMILESCC[n+]1ccccc1/C=C/c1ccc(OC)c(OC)c1.[I-]
InChIInChI=1S/C17H20NO2.HI/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;1H/q+1;/p-1/b10-8+;
InChIKeyRRVOBUVXCTYISU-VRTOBVRTSA-M
MW397.26 g/mol
LogP0.19
Rot. Bonds5

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

2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1-ethylpyridin-1-ium iodide (PubChem CID 45049537) has the molecular formula C17H20INO2 and a molecular weight of 397.26 g/mol. Its IUPAC name is 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1-ethylpyridin-1-ium iodide.

Molecular Properties

Compound Name2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1-ethylpyridin-1-ium iodide
PubChem CID45049537
Molecular FormulaC17H20INO2
Molecular Weight397.26 g/mol
Exact Mass397.05
IUPAC Name2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1-ethylpyridin-1-ium iodide
SMILESCC[n+]1ccccc1/C=C/c1ccc(OC)c(OC)c1.[I-]
InChIInChI=1S/C17H20NO2.HI/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;1H/q+1;/p-1/b10-8+;
InChIKeyRRVOBUVXCTYISU-VRTOBVRTSA-M
XLogP0.19
TPSA22.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.26
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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
4-[2-(3,4-dimethoxyphenyl)ethenyl]-1-ethylpyridin-1-ium;hydroiodide
CID 126960054
2-methoxy-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]phenol iodide
CID 14260711
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
(E)-2-(1-ethylpyridin-1-ium-2-yl)-N,N-dimethylethenamine iodide
CID 10852012
1-[2-(disulfanyl)ethyl]-2-[(E)-2-(6-methoxynaphthalen-2-yl)ethenyl]pyridin-1-ium
CID 90435882
N'-[4-[(E)-2-(1-ethylpyridin-1-ium-2-yl)ethenyl]phenyl]-N,N,N'-trimethylpropane-1,3-diamine
CID 143547026
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

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1-ethylpyridin-1-ium iodide?
The IUPAC name of 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1-ethylpyridin-1-ium iodide (CID 45049537) is 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1-ethylpyridin-1-ium iodide.
What is the SMILES notation for 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1-ethylpyridin-1-ium iodide?
The canonical SMILES for 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1-ethylpyridin-1-ium iodide is CC[n+]1ccccc1/C=C/c1ccc(OC)c(OC)c1.[I-].
What is the InChIKey of 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1-ethylpyridin-1-ium iodide?
The InChIKey is RRVOBUVXCTYISU-VRTOBVRTSA-M. The full InChI is InChI=1S/C17H20NO2.HI/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;1H/q+1;/p-1/b10-8+;.
What are the key properties of 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1-ethylpyridin-1-ium iodide?
2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1-ethylpyridin-1-ium iodide has a molecular weight of 397.26 g/mol, XLogP of 0.19, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1-ethylpyridin-1-ium iodide is sourced from PubChem (CID 45049537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).