2-[(E)-2-(4-ethoxyphenyl)ethenyl]-1-methylpyridin-1-ium;hydroiodide

C16H19INO+ — CID 126960250

IUPAC2-[(E)-2-(4-ethoxyphenyl)ethenyl]-1-methylpyridin-1-ium;hydroiodide
SMILESCCOc1ccc(/C=C/c2cccc[n+]2C)cc1.I
InChIInChI=1S/C16H18NO.HI/c1-3-18-16-11-8-14(9-12-16)7-10-15-6-4-5-13-17(15)2;/h4-13H,3H2,1-2H3;1H/q+1;/b10-7+;
InChIKeyFRKXFCHWSDXNIW-HCUGZAAXSA-N
MW368.24 g/mol
LogP3.70
Rot. Bonds4

About 2-[(E)-2-(4-ethoxyphenyl)ethenyl]-1-methylpyridin-1-ium;hydroiodide

2-[(E)-2-(4-ethoxyphenyl)ethenyl]-1-methylpyridin-1-ium;hydroiodide (PubChem CID 126960250) has the molecular formula C16H19INO+ and a molecular weight of 368.24 g/mol. Its IUPAC name is 2-[(E)-2-(4-ethoxyphenyl)ethenyl]-1-methylpyridin-1-ium;hydroiodide.

Molecular Properties

Compound Name2-[(E)-2-(4-ethoxyphenyl)ethenyl]-1-methylpyridin-1-ium;hydroiodide
PubChem CID126960250
Molecular FormulaC16H19INO+
Molecular Weight368.24 g/mol
Exact Mass368.05
IUPAC Name2-[(E)-2-(4-ethoxyphenyl)ethenyl]-1-methylpyridin-1-ium;hydroiodide
SMILESCCOc1ccc(/C=C/c2cccc[n+]2C)cc1.I
InChIInChI=1S/C16H18NO.HI/c1-3-18-16-11-8-14(9-12-16)7-10-15-6-4-5-13-17(15)2;/h4-13H,3H2,1-2H3;1H/q+1;/b10-7+;
InChIKeyFRKXFCHWSDXNIW-HCUGZAAXSA-N
XLogP3.70
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.24
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-[(E)-2-[4-(2,2-diethoxyethoxy)phenyl]ethenyl]-1-methylpyridin-1-ium
CID 20532551
4-chlorobenzenesulfonate;2-[(E)-2-(4-ethoxyphenyl)ethenyl]-1-methylpyridin-1-ium;hydrate
CID 139080569
1-ethoxy-4-(2-phenylethenyl)benzene
CID 54277622
2-ethoxy-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]phenol
CID 6489963
4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]phenol;hydroiodide
CID 126960791
4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]phenol
CID 5339483
4-[(E)-2-(4-ethoxyphenyl)ethenyl]-N,N-diphenylaniline
CID 70499270
2-[(E)-2-(3-methoxyphenyl)ethenyl]-1-methylpyridin-1-ium
CID 10970233
4-[(E)-2-(4-ethoxyphenyl)ethenyl]-N,N-bis[4-[(E)-2-(4-ethoxyphenyl)ethenyl]phenyl]aniline
CID 122211085
4-[(E)-2-(4-ethoxyphenyl)ethenyl]phenol
CID 142764028
1-(4-ethoxyphenyl)-N-phenylmethanimine
CID 555222
4-[2-(4-ethoxyphenyl)ethenyl]-N,N-dimethylaniline
CID 67837040

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(4-ethoxyphenyl)ethenyl]-1-methylpyridin-1-ium;hydroiodide?
The IUPAC name of 2-[(E)-2-(4-ethoxyphenyl)ethenyl]-1-methylpyridin-1-ium;hydroiodide (CID 126960250) is 2-[(E)-2-(4-ethoxyphenyl)ethenyl]-1-methylpyridin-1-ium;hydroiodide.
What is the SMILES notation for 2-[(E)-2-(4-ethoxyphenyl)ethenyl]-1-methylpyridin-1-ium;hydroiodide?
The canonical SMILES for 2-[(E)-2-(4-ethoxyphenyl)ethenyl]-1-methylpyridin-1-ium;hydroiodide is CCOc1ccc(/C=C/c2cccc[n+]2C)cc1.I.
What is the InChIKey of 2-[(E)-2-(4-ethoxyphenyl)ethenyl]-1-methylpyridin-1-ium;hydroiodide?
The InChIKey is FRKXFCHWSDXNIW-HCUGZAAXSA-N. The full InChI is InChI=1S/C16H18NO.HI/c1-3-18-16-11-8-14(9-12-16)7-10-15-6-4-5-13-17(15)2;/h4-13H,3H2,1-2H3;1H/q+1;/b10-7+;.
What are the key properties of 2-[(E)-2-(4-ethoxyphenyl)ethenyl]-1-methylpyridin-1-ium;hydroiodide?
2-[(E)-2-(4-ethoxyphenyl)ethenyl]-1-methylpyridin-1-ium;hydroiodide has a molecular weight of 368.24 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(4-ethoxyphenyl)ethenyl]-1-methylpyridin-1-ium;hydroiodide is sourced from PubChem (CID 126960250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).