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

C16H18INO2 — CID 45049218

IUPAC4-[2-(3,4-dimethoxyphenyl)ethenyl]-1-methylpyridin-1-ium iodide
SMILESCOc1ccc(C=Cc2cc[n+](C)cc2)cc1OC.[I-]
InChIInChI=1S/C16H18NO2.HI/c1-17-10-8-13(9-11-17)4-5-14-6-7-15(18-2)16(12-14)19-3;/h4-12H,1-3H3;1H/q+1;/p-1
InChIKeyXHAHTBOQHQENRU-UHFFFAOYSA-M
MW383.23 g/mol
LogP-0.30
Rot. Bonds4

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

4-[2-(3,4-dimethoxyphenyl)ethenyl]-1-methylpyridin-1-ium iodide (PubChem CID 45049218) has the molecular formula C16H18INO2 and a molecular weight of 383.23 g/mol. Its IUPAC name is 4-[2-(3,4-dimethoxyphenyl)ethenyl]-1-methylpyridin-1-ium iodide.

Molecular Properties

Compound Name4-[2-(3,4-dimethoxyphenyl)ethenyl]-1-methylpyridin-1-ium iodide
PubChem CID45049218
Molecular FormulaC16H18INO2
Molecular Weight383.23 g/mol
Exact Mass383.04
IUPAC Name4-[2-(3,4-dimethoxyphenyl)ethenyl]-1-methylpyridin-1-ium iodide
SMILESCOc1ccc(C=Cc2cc[n+](C)cc2)cc1OC.[I-]
InChIInChI=1S/C16H18NO2.HI/c1-17-10-8-13(9-11-17)4-5-14-6-7-15(18-2)16(12-14)19-3;/h4-12H,1-3H3;1H/q+1;/p-1
InChIKeyXHAHTBOQHQENRU-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,4-dimethoxyphenyl)ethenyl]-1-methylpyridin-1-ium iodide?
The IUPAC name of 4-[2-(3,4-dimethoxyphenyl)ethenyl]-1-methylpyridin-1-ium iodide (CID 45049218) is 4-[2-(3,4-dimethoxyphenyl)ethenyl]-1-methylpyridin-1-ium iodide.
What is the SMILES notation for 4-[2-(3,4-dimethoxyphenyl)ethenyl]-1-methylpyridin-1-ium iodide?
The canonical SMILES for 4-[2-(3,4-dimethoxyphenyl)ethenyl]-1-methylpyridin-1-ium iodide is COc1ccc(C=Cc2cc[n+](C)cc2)cc1OC.[I-].
What is the InChIKey of 4-[2-(3,4-dimethoxyphenyl)ethenyl]-1-methylpyridin-1-ium iodide?
The InChIKey is XHAHTBOQHQENRU-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H18NO2.HI/c1-17-10-8-13(9-11-17)4-5-14-6-7-15(18-2)16(12-14)19-3;/h4-12H,1-3H3;1H/q+1;/p-1.
What are the key properties of 4-[2-(3,4-dimethoxyphenyl)ethenyl]-1-methylpyridin-1-ium iodide?
4-[2-(3,4-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-[2-(3,4-dimethoxyphenyl)ethenyl]-1-methylpyridin-1-ium iodide is sourced from PubChem (CID 45049218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).