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

C9H16F6N2O6S2 — CID 157478891

IUPAC1-methyl-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate)
SMILESC[N+]12CC[NH+](CC1)CC2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C7H15N2.2CHF3O3S/c1-9-5-2-8(3-6-9)4-7-9;2*2-1(3,4)8(5,6)7/h2-7H2,1H3;2*(H,5,6,7)/q+1;;/p-1
InChIKeyBVXSQQPTAFRLJR-UHFFFAOYSA-M
MW426.36 g/mol
LogP-1.55
Rot. Bonds

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

1-methyl-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate) (PubChem CID 157478891) has the molecular formula C9H16F6N2O6S2 and a molecular weight of 426.36 g/mol. Its IUPAC name is 1-methyl-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate).

Molecular Properties

Compound Name1-methyl-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate)
PubChem CID157478891
Molecular FormulaC9H16F6N2O6S2
Molecular Weight426.36 g/mol
Exact Mass426.04
IUPAC Name1-methyl-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate)
SMILESC[N+]12CC[NH+](CC1)CC2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C7H15N2.2CHF3O3S/c1-9-5-2-8(3-6-9)4-7-9;2*2-1(3,4)8(5,6)7/h2-7H2,1H3;2*(H,5,6,7)/q+1;;/p-1
InChIKeyBVXSQQPTAFRLJR-UHFFFAOYSA-M
XLogP-1.55
TPSA118.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.36
LogP ≤ 5-1.55
H-Bond Donors ≤ 51
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-methyl-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate)?
The IUPAC name of 1-methyl-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate) (CID 157478891) is 1-methyl-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate).
What is the SMILES notation for 1-methyl-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate)?
The canonical SMILES for 1-methyl-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate) is C[N+]12CC[NH+](CC1)CC2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 1-methyl-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate)?
The InChIKey is BVXSQQPTAFRLJR-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H15N2.2CHF3O3S/c1-9-5-2-8(3-6-9)4-7-9;2*2-1(3,4)8(5,6)7/h2-7H2,1H3;2*(H,5,6,7)/q+1;;/p-1.
What are the key properties of 1-methyl-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate)?
1-methyl-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate) has a molecular weight of 426.36 g/mol, XLogP of -1.55, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 157478891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).