bis(trifluoromethanesulfonate);1,2,4-trimethyl-1,4-diazoniabicyclo[2.2.2]octane

C11H20F6N2O6S2 — CID 86745454

IUPACbis(trifluoromethanesulfonate);1,2,4-trimethyl-1,4-diazoniabicyclo[2.2.2]octane
SMILESCC1C[N+]2(C)CC[N+]1(C)CC2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C9H20N2.2CHF3O3S/c1-9-8-10(2)4-6-11(9,3)7-5-10;2*2-1(3,4)8(5,6)7/h9H,4-8H2,1-3H3;2*(H,5,6,7)/q+2;;/p-2
InChIKeyKBILIXPPKOWIBP-UHFFFAOYSA-L
MW454.41 g/mol
LogP0.40
Rot. Bonds

About bis(trifluoromethanesulfonate);1,2,4-trimethyl-1,4-diazoniabicyclo[2.2.2]octane

bis(trifluoromethanesulfonate);1,2,4-trimethyl-1,4-diazoniabicyclo[2.2.2]octane (PubChem CID 86745454) has the molecular formula C11H20F6N2O6S2 and a molecular weight of 454.41 g/mol. Its IUPAC name is bis(trifluoromethanesulfonate);1,2,4-trimethyl-1,4-diazoniabicyclo[2.2.2]octane.

Molecular Properties

Compound Namebis(trifluoromethanesulfonate);1,2,4-trimethyl-1,4-diazoniabicyclo[2.2.2]octane
PubChem CID86745454
Molecular FormulaC11H20F6N2O6S2
Molecular Weight454.41 g/mol
Exact Mass454.07
IUPAC Namebis(trifluoromethanesulfonate);1,2,4-trimethyl-1,4-diazoniabicyclo[2.2.2]octane
SMILESCC1C[N+]2(C)CC[N+]1(C)CC2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C9H20N2.2CHF3O3S/c1-9-8-10(2)4-6-11(9,3)7-5-10;2*2-1(3,4)8(5,6)7/h9H,4-8H2,1-3H3;2*(H,5,6,7)/q+2;;/p-2
InChIKeyKBILIXPPKOWIBP-UHFFFAOYSA-L
XLogP0.40
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.41
LogP ≤ 50.40
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 bis(trifluoromethanesulfonate);1,2,4-trimethyl-1,4-diazoniabicyclo[2.2.2]octane?
The IUPAC name of bis(trifluoromethanesulfonate);1,2,4-trimethyl-1,4-diazoniabicyclo[2.2.2]octane (CID 86745454) is bis(trifluoromethanesulfonate);1,2,4-trimethyl-1,4-diazoniabicyclo[2.2.2]octane.
What is the SMILES notation for bis(trifluoromethanesulfonate);1,2,4-trimethyl-1,4-diazoniabicyclo[2.2.2]octane?
The canonical SMILES for bis(trifluoromethanesulfonate);1,2,4-trimethyl-1,4-diazoniabicyclo[2.2.2]octane is CC1C[N+]2(C)CC[N+]1(C)CC2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of bis(trifluoromethanesulfonate);1,2,4-trimethyl-1,4-diazoniabicyclo[2.2.2]octane?
The InChIKey is KBILIXPPKOWIBP-UHFFFAOYSA-L. The full InChI is InChI=1S/C9H20N2.2CHF3O3S/c1-9-8-10(2)4-6-11(9,3)7-5-10;2*2-1(3,4)8(5,6)7/h9H,4-8H2,1-3H3;2*(H,5,6,7)/q+2;;/p-2.
What are the key properties of bis(trifluoromethanesulfonate);1,2,4-trimethyl-1,4-diazoniabicyclo[2.2.2]octane?
bis(trifluoromethanesulfonate);1,2,4-trimethyl-1,4-diazoniabicyclo[2.2.2]octane has a molecular weight of 454.41 g/mol, XLogP of 0.40, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(trifluoromethanesulfonate);1,2,4-trimethyl-1,4-diazoniabicyclo[2.2.2]octane is sourced from PubChem (CID 86745454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).