1-azoniabicyclo[2.2.2]octane

C7H14N+ — CID 6989231

IUPAC1-azoniabicyclo[2.2.2]octane
SMILESC1C[NH+]2CCC1CC2
InChIInChI=1S/C7H13N/c1-4-8-5-2-7(1)3-6-8/h7H,1-6H2/p+1
InChIKeySBYHFKPVCBCYGV-UHFFFAOYSA-O
MW112.20 g/mol
LogP-0.31
Rot. Bonds

About 1-azoniabicyclo[2.2.2]octane

1-azoniabicyclo[2.2.2]octane (PubChem CID 6989231) has the molecular formula C7H14N+ and a molecular weight of 112.20 g/mol. Its IUPAC name is 1-azoniabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-azoniabicyclo[2.2.2]octane
PubChem CID6989231
Molecular FormulaC7H14N+
Molecular Weight112.20 g/mol
Exact Mass112.11
IUPAC Name1-azoniabicyclo[2.2.2]octane
SMILESC1C[NH+]2CCC1CC2
InChIInChI=1S/C7H13N/c1-4-8-5-2-7(1)3-6-8/h7H,1-6H2/p+1
InChIKeySBYHFKPVCBCYGV-UHFFFAOYSA-O
XLogP-0.31
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.20
LogP ≤ 5-0.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-azoniabicyclo[2.2.2]octane?
The IUPAC name of 1-azoniabicyclo[2.2.2]octane (CID 6989231) is 1-azoniabicyclo[2.2.2]octane.
What is the SMILES notation for 1-azoniabicyclo[2.2.2]octane?
The canonical SMILES for 1-azoniabicyclo[2.2.2]octane is C1C[NH+]2CCC1CC2.
What is the InChIKey of 1-azoniabicyclo[2.2.2]octane?
The InChIKey is SBYHFKPVCBCYGV-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H13N/c1-4-8-5-2-7(1)3-6-8/h7H,1-6H2/p+1.
What are the key properties of 1-azoniabicyclo[2.2.2]octane?
1-azoniabicyclo[2.2.2]octane has a molecular weight of 112.20 g/mol, XLogP of -0.31, 0 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azoniabicyclo[2.2.2]octane is sourced from PubChem (CID 6989231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).