1-methylpyridin-1-ium iodide

C6H8IN — CID 13596

IUPAC1-methylpyridin-1-ium iodide
SMILESC[n+]1ccccc1.[I-]
InChIInChI=1S/C6H8N.HI/c1-7-5-3-2-4-6-7;/h2-6H,1H3;1H/q+1;/p-1
InChIKeyHLNJFEXZDGURGZ-UHFFFAOYSA-M
MW221.04 g/mol
LogP-2.48
Rot. Bonds

About 1-methylpyridin-1-ium iodide

1-methylpyridin-1-ium iodide (PubChem CID 13596) has the molecular formula C6H8IN and a molecular weight of 221.04 g/mol. Its IUPAC name is 1-methylpyridin-1-ium iodide.

Molecular Properties

Compound Name1-methylpyridin-1-ium iodide
PubChem CID13596
Molecular FormulaC6H8IN
Molecular Weight221.04 g/mol
Exact Mass220.97
IUPAC Name1-methylpyridin-1-ium iodide
SMILESC[n+]1ccccc1.[I-]
InChIInChI=1S/C6H8N.HI/c1-7-5-3-2-4-6-7;/h2-6H,1H3;1H/q+1;/p-1
InChIKeyHLNJFEXZDGURGZ-UHFFFAOYSA-M
XLogP-2.48
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.04
LogP ≤ 5-2.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 1-methylpyridin-1-ium iodide?
The IUPAC name of 1-methylpyridin-1-ium iodide (CID 13596) is 1-methylpyridin-1-ium iodide.
What is the SMILES notation for 1-methylpyridin-1-ium iodide?
The canonical SMILES for 1-methylpyridin-1-ium iodide is C[n+]1ccccc1.[I-].
What is the InChIKey of 1-methylpyridin-1-ium iodide?
The InChIKey is HLNJFEXZDGURGZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H8N.HI/c1-7-5-3-2-4-6-7;/h2-6H,1H3;1H/q+1;/p-1.
What are the key properties of 1-methylpyridin-1-ium iodide?
1-methylpyridin-1-ium iodide has a molecular weight of 221.04 g/mol, XLogP of -2.48, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylpyridin-1-ium iodide is sourced from PubChem (CID 13596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).