1-azoniabicyclo[2.2.2]octane dichloride

C7H14Cl2N- — CID 12698389

IUPAC1-azoniabicyclo[2.2.2]octane dichloride
SMILESC1C[NH+]2CCC1CC2.[Cl-].[Cl-]
InChIInChI=1S/C7H13N.2ClH/c1-4-8-5-2-7(1)3-6-8;;/h7H,1-6H2;2*1H/p-1
InChIKeyJJJMQCZDKNFZCO-UHFFFAOYSA-M
MW183.10 g/mol
LogP-6.31
Rot. Bonds

About 1-azoniabicyclo[2.2.2]octane dichloride

1-azoniabicyclo[2.2.2]octane dichloride (PubChem CID 12698389) has the molecular formula C7H14Cl2N- and a molecular weight of 183.10 g/mol. Its IUPAC name is 1-azoniabicyclo[2.2.2]octane dichloride.

Molecular Properties

Compound Name1-azoniabicyclo[2.2.2]octane dichloride
PubChem CID12698389
Molecular FormulaC7H14Cl2N-
Molecular Weight183.10 g/mol
Exact Mass182.05
IUPAC Name1-azoniabicyclo[2.2.2]octane dichloride
SMILESC1C[NH+]2CCC1CC2.[Cl-].[Cl-]
InChIInChI=1S/C7H13N.2ClH/c1-4-8-5-2-7(1)3-6-8;;/h7H,1-6H2;2*1H/p-1
InChIKeyJJJMQCZDKNFZCO-UHFFFAOYSA-M
XLogP-6.31
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.10
LogP ≤ 5-6.31
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 dichloride?
The IUPAC name of 1-azoniabicyclo[2.2.2]octane dichloride (CID 12698389) is 1-azoniabicyclo[2.2.2]octane dichloride.
What is the SMILES notation for 1-azoniabicyclo[2.2.2]octane dichloride?
The canonical SMILES for 1-azoniabicyclo[2.2.2]octane dichloride is C1C[NH+]2CCC1CC2.[Cl-].[Cl-].
What is the InChIKey of 1-azoniabicyclo[2.2.2]octane dichloride?
The InChIKey is JJJMQCZDKNFZCO-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H13N.2ClH/c1-4-8-5-2-7(1)3-6-8;;/h7H,1-6H2;2*1H/p-1.
What are the key properties of 1-azoniabicyclo[2.2.2]octane dichloride?
1-azoniabicyclo[2.2.2]octane dichloride has a molecular weight of 183.10 g/mol, XLogP of -6.31, 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 dichloride is sourced from PubChem (CID 12698389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).