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

C17H21INO2+ — CID 126960054

IUPAC4-[2-(3,4-dimethoxyphenyl)ethenyl]-1-ethylpyridin-1-ium;hydroiodide
SMILESCC[n+]1ccc(C=Cc2ccc(OC)c(OC)c2)cc1.I
InChIInChI=1S/C17H20NO2.HI/c1-4-18-11-9-14(10-12-18)5-6-15-7-8-16(19-2)17(13-15)20-3;/h5-13H,4H2,1-3H3;1H/q+1;
InChIKeyAOIZQTZKNUDNOX-UHFFFAOYSA-N
MW398.26 g/mol
LogP3.80
Rot. Bonds5

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

4-[2-(3,4-dimethoxyphenyl)ethenyl]-1-ethylpyridin-1-ium;hydroiodide (PubChem CID 126960054) has the molecular formula C17H21INO2+ and a molecular weight of 398.26 g/mol. Its IUPAC name is 4-[2-(3,4-dimethoxyphenyl)ethenyl]-1-ethylpyridin-1-ium;hydroiodide.

Molecular Properties

Compound Name4-[2-(3,4-dimethoxyphenyl)ethenyl]-1-ethylpyridin-1-ium;hydroiodide
PubChem CID126960054
Molecular FormulaC17H21INO2+
Molecular Weight398.26 g/mol
Exact Mass398.06
IUPAC Name4-[2-(3,4-dimethoxyphenyl)ethenyl]-1-ethylpyridin-1-ium;hydroiodide
SMILESCC[n+]1ccc(C=Cc2ccc(OC)c(OC)c2)cc1.I
InChIInChI=1S/C17H20NO2.HI/c1-4-18-11-9-14(10-12-18)5-6-15-7-8-16(19-2)17(13-15)20-3;/h5-13H,4H2,1-3H3;1H/q+1;
InChIKeyAOIZQTZKNUDNOX-UHFFFAOYSA-N
XLogP3.80
TPSA22.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.26
LogP ≤ 53.80
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
2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1-ethylpyridin-1-ium iodide
CID 45049537
4-[(E)-2-(3-methoxy-4-phenylmethoxyphenyl)ethenyl]-1-[2-[2-[4-[(E)-2-(3-methoxy-4-phenylmethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium
CID 89191654
2-[4-[(E)-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine
CID 23757866
1-methoxy-2-(methoxymethoxy)-4-[(E)-2-[4-[(E)-2-[4-methoxy-3-(methoxymethoxy)phenyl]ethenyl]phenyl]ethenyl]benzene
CID 11730255
1,2-dimethoxy-4-[(E)-pent-1-enyl]benzene
CID 12892889
2-methoxy-4-[2-[4-[4-[2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]phenyl]phenyl]ethenyl]-1-prop-2-enoxybenzene
CID 54438729
2-methoxy-1-pentoxy-4-[(E)-2-phenylethenyl]benzene
CID 102312295
4-[2-(1-ethylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline
CID 775311
3-(4-ethoxy-3-methoxyphenyl)prop-2-enenitrile
CID 5201241
4-[(E)-2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]sulfanylethenyl]-1,2-dimethoxybenzene
CID 101201572
ethyl 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]benzoate
CID 21190809

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,4-dimethoxyphenyl)ethenyl]-1-ethylpyridin-1-ium;hydroiodide?
The IUPAC name of 4-[2-(3,4-dimethoxyphenyl)ethenyl]-1-ethylpyridin-1-ium;hydroiodide (CID 126960054) is 4-[2-(3,4-dimethoxyphenyl)ethenyl]-1-ethylpyridin-1-ium;hydroiodide.
What is the SMILES notation for 4-[2-(3,4-dimethoxyphenyl)ethenyl]-1-ethylpyridin-1-ium;hydroiodide?
The canonical SMILES for 4-[2-(3,4-dimethoxyphenyl)ethenyl]-1-ethylpyridin-1-ium;hydroiodide is CC[n+]1ccc(C=Cc2ccc(OC)c(OC)c2)cc1.I.
What is the InChIKey of 4-[2-(3,4-dimethoxyphenyl)ethenyl]-1-ethylpyridin-1-ium;hydroiodide?
The InChIKey is AOIZQTZKNUDNOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20NO2.HI/c1-4-18-11-9-14(10-12-18)5-6-15-7-8-16(19-2)17(13-15)20-3;/h5-13H,4H2,1-3H3;1H/q+1;.
What are the key properties of 4-[2-(3,4-dimethoxyphenyl)ethenyl]-1-ethylpyridin-1-ium;hydroiodide?
4-[2-(3,4-dimethoxyphenyl)ethenyl]-1-ethylpyridin-1-ium;hydroiodide has a molecular weight of 398.26 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,4-dimethoxyphenyl)ethenyl]-1-ethylpyridin-1-ium;hydroiodide is sourced from PubChem (CID 126960054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).