2,4-dimethyl-3-(1-methylpyridin-1-ium-2-yl)-1-azabicyclo[2.2.2]octane

C15H23N2+ — CID 162295477

IUPAC2,4-dimethyl-3-(1-methylpyridin-1-ium-2-yl)-1-azabicyclo[2.2.2]octane
SMILESCC1C(c2cccc[n+]2C)C2(C)CCN1CC2
InChIInChI=1S/C15H23N2/c1-12-14(13-6-4-5-9-16(13)3)15(2)7-10-17(12)11-8-15/h4-6,9,12,14H,7-8,10-11H2,1-3H3/q+1
InChIKeyXQNRFTDQMSVOTK-UHFFFAOYSA-N
MW231.36 g/mol
LogP2.10
Rot. Bonds1

About 2,4-dimethyl-3-(1-methylpyridin-1-ium-2-yl)-1-azabicyclo[2.2.2]octane

2,4-dimethyl-3-(1-methylpyridin-1-ium-2-yl)-1-azabicyclo[2.2.2]octane (PubChem CID 162295477) has the molecular formula C15H23N2+ and a molecular weight of 231.36 g/mol. Its IUPAC name is 2,4-dimethyl-3-(1-methylpyridin-1-ium-2-yl)-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name2,4-dimethyl-3-(1-methylpyridin-1-ium-2-yl)-1-azabicyclo[2.2.2]octane
PubChem CID162295477
Molecular FormulaC15H23N2+
Molecular Weight231.36 g/mol
Exact Mass231.19
IUPAC Name2,4-dimethyl-3-(1-methylpyridin-1-ium-2-yl)-1-azabicyclo[2.2.2]octane
SMILESCC1C(c2cccc[n+]2C)C2(C)CCN1CC2
InChIInChI=1S/C15H23N2/c1-12-14(13-6-4-5-9-16(13)3)15(2)7-10-17(12)11-8-15/h4-6,9,12,14H,7-8,10-11H2,1-3H3/q+1
InChIKeyXQNRFTDQMSVOTK-UHFFFAOYSA-N
XLogP2.10
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.36
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2,7,7-trimethyl-3-(1-methylpyridin-1-ium-2-yl)-1-azabicyclo[2.2.1]heptane
CID 162295488
2,4-dimethyl-3-(2-methylphenyl)-1-azabicyclo[2.2.1]heptane
CID 162295385
8-[(2R)-2,4-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine
CID 137454823
2-[(2R)-2,3-dimethyl-2H-imidazol-1-yl]-1-methylpyridin-1-ium
CID 58240315
1-methyl-2-(2-methyl-3-phenyl-2H-imidazol-1-yl)pyridin-1-ium
CID 76712040
bis(1,3,3-trimethylindol-1-ium) diiodide
CID 175186125
2-(4,4-dimethylpiperidin-1-yl)-4-phenylcyclohexan-1-amine
CID 62936547
1,2-dimethylpyridin-1-ium;methane
CID 162122842
2-[(2R)-3-(2,6-dimethylphenyl)-2-methyl-2H-imidazol-1-yl]-1-methylpyridin-1-ium
CID 58240330
2-(4,4-dimethylpiperidin-1-yl)-2,3-dihydro-1H-inden-1-ol
CID 62930073
1,9-dimethyl-8-(1-methylpyridin-1-ium-2-yl)-4-thia-8-azatricyclo[5.2.1.02,6]deca-2,5-diene
CID 162296308
1,2-dimethylpyridin-1-ium;ethane;methane
CID 161162083

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-3-(1-methylpyridin-1-ium-2-yl)-1-azabicyclo[2.2.2]octane?
The IUPAC name of 2,4-dimethyl-3-(1-methylpyridin-1-ium-2-yl)-1-azabicyclo[2.2.2]octane (CID 162295477) is 2,4-dimethyl-3-(1-methylpyridin-1-ium-2-yl)-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for 2,4-dimethyl-3-(1-methylpyridin-1-ium-2-yl)-1-azabicyclo[2.2.2]octane?
The canonical SMILES for 2,4-dimethyl-3-(1-methylpyridin-1-ium-2-yl)-1-azabicyclo[2.2.2]octane is CC1C(c2cccc[n+]2C)C2(C)CCN1CC2.
What is the InChIKey of 2,4-dimethyl-3-(1-methylpyridin-1-ium-2-yl)-1-azabicyclo[2.2.2]octane?
The InChIKey is XQNRFTDQMSVOTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N2/c1-12-14(13-6-4-5-9-16(13)3)15(2)7-10-17(12)11-8-15/h4-6,9,12,14H,7-8,10-11H2,1-3H3/q+1.
What are the key properties of 2,4-dimethyl-3-(1-methylpyridin-1-ium-2-yl)-1-azabicyclo[2.2.2]octane?
2,4-dimethyl-3-(1-methylpyridin-1-ium-2-yl)-1-azabicyclo[2.2.2]octane has a molecular weight of 231.36 g/mol, XLogP of 2.10, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-3-(1-methylpyridin-1-ium-2-yl)-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 162295477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).