5-methyl-3H-pyridin-1-ium

C6H8N+ — CID 57233424

IUPAC5-methyl-3H-pyridin-1-ium
SMILESCC1=CCC=[N+]=C1
InChIInChI=1S/C6H8N/c1-6-3-2-4-7-5-6/h3-5H,2H2,1H3/q+1
InChIKeyNHIDUKGHNXWVIX-UHFFFAOYSA-N
MW94.14 g/mol
LogP0.55
Rot. Bonds

About 5-methyl-3H-pyridin-1-ium

5-methyl-3H-pyridin-1-ium (PubChem CID 57233424) has the molecular formula C6H8N+ and a molecular weight of 94.14 g/mol. Its IUPAC name is 5-methyl-3H-pyridin-1-ium.

Molecular Properties

Compound Name5-methyl-3H-pyridin-1-ium
PubChem CID57233424
Molecular FormulaC6H8N+
Molecular Weight94.14 g/mol
Exact Mass94.07
IUPAC Name5-methyl-3H-pyridin-1-ium
SMILESCC1=CCC=[N+]=C1
InChIInChI=1S/C6H8N/c1-6-3-2-4-7-5-6/h3-5H,2H2,1H3/q+1
InChIKeyNHIDUKGHNXWVIX-UHFFFAOYSA-N
XLogP0.55
TPSA14.10 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 ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3H-pyridin-1-ium?
The IUPAC name of 5-methyl-3H-pyridin-1-ium (CID 57233424) is 5-methyl-3H-pyridin-1-ium.
What is the SMILES notation for 5-methyl-3H-pyridin-1-ium?
The canonical SMILES for 5-methyl-3H-pyridin-1-ium is CC1=CCC=[N+]=C1.
What is the InChIKey of 5-methyl-3H-pyridin-1-ium?
The InChIKey is NHIDUKGHNXWVIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N/c1-6-3-2-4-7-5-6/h3-5H,2H2,1H3/q+1.
What are the key properties of 5-methyl-3H-pyridin-1-ium?
5-methyl-3H-pyridin-1-ium has a molecular weight of 94.14 g/mol, XLogP of 0.55, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3H-pyridin-1-ium is sourced from PubChem (CID 57233424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).