4-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]-1-methylpyridin-1-ium iodide

C16H18INO2 — CID 171668959

IUPAC4-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]-1-methylpyridin-1-ium iodide
SMILESCOc1ccc(OC)c(/C=C/c2cc[n+](C)cc2)c1.[I-]
InChIInChI=1S/C16H18NO2.HI/c1-17-10-8-13(9-11-17)4-5-14-12-15(18-2)6-7-16(14)19-3;/h4-12H,1-3H3;1H/q+1;/p-1/b5-4+;
InChIKeyDDOCPMPGCZLPEW-FXRZFVDSSA-M
MW383.23 g/mol
LogP-0.30
Rot. Bonds4

About 4-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]-1-methylpyridin-1-ium iodide

4-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]-1-methylpyridin-1-ium iodide (PubChem CID 171668959) has the molecular formula C16H18INO2 and a molecular weight of 383.23 g/mol. Its IUPAC name is 4-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]-1-methylpyridin-1-ium iodide.

Molecular Properties

Compound Name4-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]-1-methylpyridin-1-ium iodide
PubChem CID171668959
Molecular FormulaC16H18INO2
Molecular Weight383.23 g/mol
Exact Mass383.04
IUPAC Name4-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]-1-methylpyridin-1-ium iodide
SMILESCOc1ccc(OC)c(/C=C/c2cc[n+](C)cc2)c1.[I-]
InChIInChI=1S/C16H18NO2.HI/c1-17-10-8-13(9-11-17)4-5-14-12-15(18-2)6-7-16(14)19-3;/h4-12H,1-3H3;1H/q+1;/p-1/b5-4+;
InChIKeyDDOCPMPGCZLPEW-FXRZFVDSSA-M
XLogP-0.30
TPSA22.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.23
LogP ≤ 5-0.30
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

4-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]pyridine
CID 144798319
4-[2-(4-methoxyphenyl)ethenyl]-1-methylpyridin-1-ium;hydroiodide
CID 126960038
2-methoxy-5-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenol;iodide;hydrate
CID 139071802
2-(2-iodoethenyl)-1,4-dimethoxybenzene
CID 57364234
1,4-dimethoxy-2-(2-methoxyethenyl)benzene
CID 67174730
2-[(E)-2-iodoethenyl]-1,4-dimethoxybenzene
CID 46839985
1-methoxy-2-[(E)-2-phenylethenyl]-4-(trifluoromethoxy)benzene
CID 141369705
(E)-1-(2,4-dimethoxyphenyl)-3-(1-methylpyridin-1-ium-4-yl)prop-2-en-1-one
CID 6446756
N,N-diethyl-3-methoxy-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline
CID 6489904
1,4-dimethoxy-2-[(E)-3-methylbut-1-enyl]benzene
CID 130417604
4-[(E)-2-[2,5-dibutoxy-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]ethenyl]-1-methylpyridin-1-ium
CID 139200395
4-[(Z)-2-(2,5-dimethoxyphenyl)ethenyl]-1-methylcinnolin-1-ium iodide
CID 54601049

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]-1-methylpyridin-1-ium iodide?
The IUPAC name of 4-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]-1-methylpyridin-1-ium iodide (CID 171668959) is 4-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]-1-methylpyridin-1-ium iodide.
What is the SMILES notation for 4-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]-1-methylpyridin-1-ium iodide?
The canonical SMILES for 4-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]-1-methylpyridin-1-ium iodide is COc1ccc(OC)c(/C=C/c2cc[n+](C)cc2)c1.[I-].
What is the InChIKey of 4-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]-1-methylpyridin-1-ium iodide?
The InChIKey is DDOCPMPGCZLPEW-FXRZFVDSSA-M. The full InChI is InChI=1S/C16H18NO2.HI/c1-17-10-8-13(9-11-17)4-5-14-12-15(18-2)6-7-16(14)19-3;/h4-12H,1-3H3;1H/q+1;/p-1/b5-4+;.
What are the key properties of 4-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]-1-methylpyridin-1-ium iodide?
4-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]-1-methylpyridin-1-ium iodide has a molecular weight of 383.23 g/mol, XLogP of -0.30, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]-1-methylpyridin-1-ium iodide is sourced from PubChem (CID 171668959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).