1-methyl-1,2,3,6-tetrahydropyridin-1-ium

C6H12N+ — CID 6994392

IUPAC1-methyl-1,2,3,6-tetrahydropyridin-1-ium
SMILESC[NH+]1CC=CCC1
InChIInChI=1S/C6H11N/c1-7-5-3-2-4-6-7/h2-3H,4-6H2,1H3/p+1
InChIKeyAUFIRGPROMANKW-UHFFFAOYSA-O
MW98.17 g/mol
LogP-0.54
Rot. Bonds

About 1-methyl-1,2,3,6-tetrahydropyridin-1-ium

1-methyl-1,2,3,6-tetrahydropyridin-1-ium (PubChem CID 6994392) has the molecular formula C6H12N+ and a molecular weight of 98.17 g/mol. Its IUPAC name is 1-methyl-1,2,3,6-tetrahydropyridin-1-ium.

Molecular Properties

Compound Name1-methyl-1,2,3,6-tetrahydropyridin-1-ium
PubChem CID6994392
Molecular FormulaC6H12N+
Molecular Weight98.17 g/mol
Exact Mass98.10
IUPAC Name1-methyl-1,2,3,6-tetrahydropyridin-1-ium
SMILESC[NH+]1CC=CCC1
InChIInChI=1S/C6H11N/c1-7-5-3-2-4-6-7/h2-3H,4-6H2,1H3/p+1
InChIKeyAUFIRGPROMANKW-UHFFFAOYSA-O
XLogP-0.54
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50098.17
LogP ≤ 5-0.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1,2,3,6-tetrahydropyridin-1-ium?
The IUPAC name of 1-methyl-1,2,3,6-tetrahydropyridin-1-ium (CID 6994392) is 1-methyl-1,2,3,6-tetrahydropyridin-1-ium.
What is the SMILES notation for 1-methyl-1,2,3,6-tetrahydropyridin-1-ium?
The canonical SMILES for 1-methyl-1,2,3,6-tetrahydropyridin-1-ium is C[NH+]1CC=CCC1.
What is the InChIKey of 1-methyl-1,2,3,6-tetrahydropyridin-1-ium?
The InChIKey is AUFIRGPROMANKW-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H11N/c1-7-5-3-2-4-6-7/h2-3H,4-6H2,1H3/p+1.
What are the key properties of 1-methyl-1,2,3,6-tetrahydropyridin-1-ium?
1-methyl-1,2,3,6-tetrahydropyridin-1-ium has a molecular weight of 98.17 g/mol, XLogP of -0.54, 0 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1,2,3,6-tetrahydropyridin-1-ium is sourced from PubChem (CID 6994392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).