2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,4-dimethylpyridin-1-ium iodide

C16H18INO — CID 164740738

IUPAC2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,4-dimethylpyridin-1-ium iodide
SMILESCOc1ccc(/C=C/c2cc(C)cc[n+]2C)cc1.[I-]
InChIInChI=1S/C16H18NO.HI/c1-13-10-11-17(2)15(12-13)7-4-14-5-8-16(18-3)9-6-14;/h4-12H,1-3H3;1H/q+1;/p-1/b7-4+;
InChIKeyBFXPYHWBPXNDIP-KQGICBIGSA-M
MW367.23 g/mol
LogP0.00
Rot. Bonds3

About 2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,4-dimethylpyridin-1-ium iodide

2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,4-dimethylpyridin-1-ium iodide (PubChem CID 164740738) has the molecular formula C16H18INO and a molecular weight of 367.23 g/mol. Its IUPAC name is 2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,4-dimethylpyridin-1-ium iodide.

Molecular Properties

Compound Name2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,4-dimethylpyridin-1-ium iodide
PubChem CID164740738
Molecular FormulaC16H18INO
Molecular Weight367.23 g/mol
Exact Mass367.04
IUPAC Name2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,4-dimethylpyridin-1-ium iodide
SMILESCOc1ccc(/C=C/c2cc(C)cc[n+]2C)cc1.[I-]
InChIInChI=1S/C16H18NO.HI/c1-13-10-11-17(2)15(12-13)7-4-14-5-8-16(18-3)9-6-14;/h4-12H,1-3H3;1H/q+1;/p-1/b7-4+;
InChIKeyBFXPYHWBPXNDIP-KQGICBIGSA-M
XLogP0.00
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.23
LogP ≤ 50.00
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'}

Analyze 2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,4-dimethylpyridin-1-ium iodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(E)-2-(3,5-difluoro-4-methoxyphenyl)ethenyl]-1,4-dimethylpyridin-1-ium
CID 172720636
4-[2-(4-methoxyphenyl)ethenyl]-1-methylpyridin-1-ium;hydroiodide
CID 126960038
1-methoxy-4-[2-[4-[2-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]benzene
CID 76573307
5-(4-methoxyphenyl)-2-methyl-3-[2-(4-methylphenyl)ethenyl]-1,2-oxazol-2-ium
CID 4128385
2-[2-(4-methoxyphenyl)ethenyl]-1,3,5-trimethylbenzene
CID 69464209
1,3-dimethoxy-5-[2-(4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)ethenyl]benzene
CID 57369399
1-methoxy-4-[2-[4-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]phenyl]ethenyl]benzene
CID 54482883
4-[(Z)-2-(4-methoxyphenyl)ethenyl]-1,2-dimethylbenzene
CID 10999067
4-[(E)-2-(4-methoxyphenyl)ethenyl]-2,6-dimethylpyridine
CID 102336030
2-[(E)-2-(3-methoxyphenyl)ethenyl]-1-methylpyridin-1-ium
CID 10970233
1-[(Z)-2-bromoethenyl]-4-methoxybenzene
CID 6166616
1,3-dimethoxy-5-[2-(4-methylphenyl)ethenyl]benzene
CID 58240360

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,4-dimethylpyridin-1-ium iodide?
The IUPAC name of 2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,4-dimethylpyridin-1-ium iodide (CID 164740738) is 2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,4-dimethylpyridin-1-ium iodide.
What is the SMILES notation for 2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,4-dimethylpyridin-1-ium iodide?
The canonical SMILES for 2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,4-dimethylpyridin-1-ium iodide is COc1ccc(/C=C/c2cc(C)cc[n+]2C)cc1.[I-].
What is the InChIKey of 2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,4-dimethylpyridin-1-ium iodide?
The InChIKey is BFXPYHWBPXNDIP-KQGICBIGSA-M. The full InChI is InChI=1S/C16H18NO.HI/c1-13-10-11-17(2)15(12-13)7-4-14-5-8-16(18-3)9-6-14;/h4-12H,1-3H3;1H/q+1;/p-1/b7-4+;.
What are the key properties of 2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,4-dimethylpyridin-1-ium iodide?
2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,4-dimethylpyridin-1-ium iodide has a molecular weight of 367.23 g/mol, XLogP of 0.00, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,4-dimethylpyridin-1-ium iodide is sourced from PubChem (CID 164740738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).