1,4-dimethyl-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate)

C10H18F6N2O6S2 — CID 19911836

IUPAC1,4-dimethyl-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate)
SMILESC[N+]12CC[N+](C)(CC1)CC2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C8H18N2.2CHF3O3S/c1-9-3-6-10(2,7-4-9)8-5-9;2*2-1(3,4)8(5,6)7/h3-8H2,1-2H3;2*(H,5,6,7)/q+2;;/p-2
InChIKeyZFYIZVAOONMCIZ-UHFFFAOYSA-L
MW440.38 g/mol
LogP0.01
Rot. Bonds

About 1,4-dimethyl-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate)

1,4-dimethyl-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate) (PubChem CID 19911836) has the molecular formula C10H18F6N2O6S2 and a molecular weight of 440.38 g/mol. Its IUPAC name is 1,4-dimethyl-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate).

Molecular Properties

Compound Name1,4-dimethyl-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate)
PubChem CID19911836
Molecular FormulaC10H18F6N2O6S2
Molecular Weight440.38 g/mol
Exact Mass440.05
IUPAC Name1,4-dimethyl-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate)
SMILESC[N+]12CC[N+](C)(CC1)CC2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C8H18N2.2CHF3O3S/c1-9-3-6-10(2,7-4-9)8-5-9;2*2-1(3,4)8(5,6)7/h3-8H2,1-2H3;2*(H,5,6,7)/q+2;;/p-2
InChIKeyZFYIZVAOONMCIZ-UHFFFAOYSA-L
XLogP0.01
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.38
LogP ≤ 50.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate)?
The IUPAC name of 1,4-dimethyl-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate) (CID 19911836) is 1,4-dimethyl-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate).
What is the SMILES notation for 1,4-dimethyl-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate)?
The canonical SMILES for 1,4-dimethyl-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate) is C[N+]12CC[N+](C)(CC1)CC2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 1,4-dimethyl-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate)?
The InChIKey is ZFYIZVAOONMCIZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H18N2.2CHF3O3S/c1-9-3-6-10(2,7-4-9)8-5-9;2*2-1(3,4)8(5,6)7/h3-8H2,1-2H3;2*(H,5,6,7)/q+2;;/p-2.
What are the key properties of 1,4-dimethyl-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate)?
1,4-dimethyl-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate) has a molecular weight of 440.38 g/mol, XLogP of 0.01, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 19911836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).