bis(4-aza-1-azoniabicyclo[2.2.2]octane);bis(trifluoromethanesulfonate)

C14H26F6N4O6S2 — CID 159944173

IUPACbis(4-aza-1-azoniabicyclo[2.2.2]octane);bis(trifluoromethanesulfonate)
SMILESC1C[NH+]2CCN1CC2.C1C[NH+]2CCN1CC2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/2C6H12N2.2CHF3O3S/c2*1-2-8-5-3-7(1)4-6-8;2*2-1(3,4)8(5,6)7/h2*1-6H2;2*(H,5,6,7)
InChIKeyOBGVCHXYLLHZCW-UHFFFAOYSA-N
MW524.51 g/mol
LogP-3.50
Rot. Bonds

About bis(4-aza-1-azoniabicyclo[2.2.2]octane);bis(trifluoromethanesulfonate)

bis(4-aza-1-azoniabicyclo[2.2.2]octane);bis(trifluoromethanesulfonate) (PubChem CID 159944173) has the molecular formula C14H26F6N4O6S2 and a molecular weight of 524.51 g/mol. Its IUPAC name is bis(4-aza-1-azoniabicyclo[2.2.2]octane);bis(trifluoromethanesulfonate).

Molecular Properties

Compound Namebis(4-aza-1-azoniabicyclo[2.2.2]octane);bis(trifluoromethanesulfonate)
PubChem CID159944173
Molecular FormulaC14H26F6N4O6S2
Molecular Weight524.51 g/mol
Exact Mass524.12
IUPAC Namebis(4-aza-1-azoniabicyclo[2.2.2]octane);bis(trifluoromethanesulfonate)
SMILESC1C[NH+]2CCN1CC2.C1C[NH+]2CCN1CC2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/2C6H12N2.2CHF3O3S/c2*1-2-8-5-3-7(1)4-6-8;2*2-1(3,4)8(5,6)7/h2*1-6H2;2*(H,5,6,7)
InChIKeyOBGVCHXYLLHZCW-UHFFFAOYSA-N
XLogP-3.50
TPSA129.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.51
LogP ≤ 5-3.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze bis(4-aza-1-azoniabicyclo[2.2.2]octane);bis(trifluoromethanesulfonate) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis(4-aza-1-azoniabicyclo[2.2.2]octane);bis(trifluoromethanesulfonate)?
The IUPAC name of bis(4-aza-1-azoniabicyclo[2.2.2]octane);bis(trifluoromethanesulfonate) (CID 159944173) is bis(4-aza-1-azoniabicyclo[2.2.2]octane);bis(trifluoromethanesulfonate).
What is the SMILES notation for bis(4-aza-1-azoniabicyclo[2.2.2]octane);bis(trifluoromethanesulfonate)?
The canonical SMILES for bis(4-aza-1-azoniabicyclo[2.2.2]octane);bis(trifluoromethanesulfonate) is C1C[NH+]2CCN1CC2.C1C[NH+]2CCN1CC2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of bis(4-aza-1-azoniabicyclo[2.2.2]octane);bis(trifluoromethanesulfonate)?
The InChIKey is OBGVCHXYLLHZCW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H12N2.2CHF3O3S/c2*1-2-8-5-3-7(1)4-6-8;2*2-1(3,4)8(5,6)7/h2*1-6H2;2*(H,5,6,7).
What are the key properties of bis(4-aza-1-azoniabicyclo[2.2.2]octane);bis(trifluoromethanesulfonate)?
bis(4-aza-1-azoniabicyclo[2.2.2]octane);bis(trifluoromethanesulfonate) has a molecular weight of 524.51 g/mol, XLogP of -3.50, 0 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-aza-1-azoniabicyclo[2.2.2]octane);bis(trifluoromethanesulfonate) is sourced from PubChem (CID 159944173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).