1-ethyl-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate

C9H17F3N2O3S — CID 15252136

IUPAC1-ethyl-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate
SMILESCC[N+]12CCN(CC1)CC2.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C8H17N2.CHF3O3S/c1-2-10-6-3-9(4-7-10)5-8-10;2-1(3,4)8(5,6)7/h2-8H2,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyCFOFXDOUGSEJJI-UHFFFAOYSA-M
MW290.31 g/mol
LogP0.20
Rot. Bonds1

About 1-ethyl-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate

1-ethyl-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate (PubChem CID 15252136) has the molecular formula C9H17F3N2O3S and a molecular weight of 290.31 g/mol. Its IUPAC name is 1-ethyl-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate.

Molecular Properties

Compound Name1-ethyl-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate
PubChem CID15252136
Molecular FormulaC9H17F3N2O3S
Molecular Weight290.31 g/mol
Exact Mass290.09
IUPAC Name1-ethyl-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate
SMILESCC[N+]12CCN(CC1)CC2.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C8H17N2.CHF3O3S/c1-2-10-6-3-9(4-7-10)5-8-10;2-1(3,4)8(5,6)7/h2-8H2,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyCFOFXDOUGSEJJI-UHFFFAOYSA-M
XLogP0.20
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 50.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-ethyl-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate?
The IUPAC name of 1-ethyl-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate (CID 15252136) is 1-ethyl-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate.
What is the SMILES notation for 1-ethyl-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate?
The canonical SMILES for 1-ethyl-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate is CC[N+]12CCN(CC1)CC2.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 1-ethyl-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate?
The InChIKey is CFOFXDOUGSEJJI-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H17N2.CHF3O3S/c1-2-10-6-3-9(4-7-10)5-8-10;2-1(3,4)8(5,6)7/h2-8H2,1H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 1-ethyl-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate?
1-ethyl-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate has a molecular weight of 290.31 g/mol, XLogP of 0.20, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate is sourced from PubChem (CID 15252136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).