3-(1-azoniabicyclo[2.2.2]octan-1-yl)-1-azabicyclo[2.2.2]octane

C14H25N2+ — CID 54149094

IUPAC3-(1-azoniabicyclo[2.2.2]octan-1-yl)-1-azabicyclo[2.2.2]octane
SMILESC1C[N+]2(C3CN4CCC3CC4)CCC1CC2
InChIInChI=1S/C14H25N2/c1-6-15-7-2-13(1)14(11-15)16-8-3-12(4-9-16)5-10-16/h12-14H,1-11H2/q+1
InChIKeyQKOLWABSYZOAJJ-UHFFFAOYSA-N
MW221.37 g/mol
LogP1.71
Rot. Bonds1

About 3-(1-azoniabicyclo[2.2.2]octan-1-yl)-1-azabicyclo[2.2.2]octane

3-(1-azoniabicyclo[2.2.2]octan-1-yl)-1-azabicyclo[2.2.2]octane (PubChem CID 54149094) has the molecular formula C14H25N2+ and a molecular weight of 221.37 g/mol. Its IUPAC name is 3-(1-azoniabicyclo[2.2.2]octan-1-yl)-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name3-(1-azoniabicyclo[2.2.2]octan-1-yl)-1-azabicyclo[2.2.2]octane
PubChem CID54149094
Molecular FormulaC14H25N2+
Molecular Weight221.37 g/mol
Exact Mass221.20
IUPAC Name3-(1-azoniabicyclo[2.2.2]octan-1-yl)-1-azabicyclo[2.2.2]octane
SMILESC1C[N+]2(C3CN4CCC3CC4)CCC1CC2
InChIInChI=1S/C14H25N2/c1-6-15-7-2-13(1)14(11-15)16-8-3-12(4-9-16)5-10-16/h12-14H,1-11H2/q+1
InChIKeyQKOLWABSYZOAJJ-UHFFFAOYSA-N
XLogP1.71
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.37
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-azoniabicyclo[2.2.2]octan-1-yl)-1-azabicyclo[2.2.2]octane?
The IUPAC name of 3-(1-azoniabicyclo[2.2.2]octan-1-yl)-1-azabicyclo[2.2.2]octane (CID 54149094) is 3-(1-azoniabicyclo[2.2.2]octan-1-yl)-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for 3-(1-azoniabicyclo[2.2.2]octan-1-yl)-1-azabicyclo[2.2.2]octane?
The canonical SMILES for 3-(1-azoniabicyclo[2.2.2]octan-1-yl)-1-azabicyclo[2.2.2]octane is C1C[N+]2(C3CN4CCC3CC4)CCC1CC2.
What is the InChIKey of 3-(1-azoniabicyclo[2.2.2]octan-1-yl)-1-azabicyclo[2.2.2]octane?
The InChIKey is QKOLWABSYZOAJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N2/c1-6-15-7-2-13(1)14(11-15)16-8-3-12(4-9-16)5-10-16/h12-14H,1-11H2/q+1.
What are the key properties of 3-(1-azoniabicyclo[2.2.2]octan-1-yl)-1-azabicyclo[2.2.2]octane?
3-(1-azoniabicyclo[2.2.2]octan-1-yl)-1-azabicyclo[2.2.2]octane has a molecular weight of 221.37 g/mol, XLogP of 1.71, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-azoniabicyclo[2.2.2]octan-1-yl)-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 54149094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).