1-methylpyridin-1-ium

C6H8N+ — CID 13597

IUPAC1-methylpyridin-1-ium
SMILESC[n+]1ccccc1
InChIInChI=1S/C6H8N/c1-7-5-3-2-4-6-7/h2-6H,1H3/q+1
InChIKeyPQBAWAQIRZIWIV-UHFFFAOYSA-N
MW94.14 g/mol
LogP0.51
Rot. Bonds

About 1-methylpyridin-1-ium

1-methylpyridin-1-ium (PubChem CID 13597) has the molecular formula C6H8N+ and a molecular weight of 94.14 g/mol. Its IUPAC name is 1-methylpyridin-1-ium.

Molecular Properties

Compound Name1-methylpyridin-1-ium
PubChem CID13597
Molecular FormulaC6H8N+
Molecular Weight94.14 g/mol
Exact Mass94.07
IUPAC Name1-methylpyridin-1-ium
SMILESC[n+]1ccccc1
InChIInChI=1S/C6H8N/c1-7-5-3-2-4-6-7/h2-6H,1H3/q+1
InChIKeyPQBAWAQIRZIWIV-UHFFFAOYSA-N
XLogP0.51
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50094.14
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'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?
The IUPAC name of 1-methylpyridin-1-ium (CID 13597) is 1-methylpyridin-1-ium.
What is the SMILES notation for 1-methylpyridin-1-ium?
The canonical SMILES for 1-methylpyridin-1-ium is C[n+]1ccccc1.
What is the InChIKey of 1-methylpyridin-1-ium?
The InChIKey is PQBAWAQIRZIWIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N/c1-7-5-3-2-4-6-7/h2-6H,1H3/q+1.
What are the key properties of 1-methylpyridin-1-ium?
1-methylpyridin-1-ium has a molecular weight of 94.14 g/mol, XLogP of 0.51, 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 is sourced from PubChem (CID 13597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).