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

C8H15F3N2O3S — CID 15252130

IUPAC1-methyl-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate
SMILESC[N+]12CCN(CC1)CC2.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C7H15N2.CHF3O3S/c1-9-5-2-8(3-6-9)4-7-9;2-1(3,4)8(5,6)7/h2-7H2,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyQHMFRBWTMNSJMW-UHFFFAOYSA-M
MW276.28 g/mol
LogP-0.19
Rot. Bonds

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

1-methyl-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate (PubChem CID 15252130) has the molecular formula C8H15F3N2O3S and a molecular weight of 276.28 g/mol. Its IUPAC name is 1-methyl-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate.

Molecular Properties

Compound Name1-methyl-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate
PubChem CID15252130
Molecular FormulaC8H15F3N2O3S
Molecular Weight276.28 g/mol
Exact Mass276.08
IUPAC Name1-methyl-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate
SMILESC[N+]12CCN(CC1)CC2.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C7H15N2.CHF3O3S/c1-9-5-2-8(3-6-9)4-7-9;2-1(3,4)8(5,6)7/h2-7H2,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyQHMFRBWTMNSJMW-UHFFFAOYSA-M
XLogP-0.19
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.28
LogP ≤ 5-0.19
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-methyl-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate?
The IUPAC name of 1-methyl-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate (CID 15252130) is 1-methyl-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate.
What is the SMILES notation for 1-methyl-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate?
The canonical SMILES for 1-methyl-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate is C[N+]12CCN(CC1)CC2.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 1-methyl-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate?
The InChIKey is QHMFRBWTMNSJMW-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H15N2.CHF3O3S/c1-9-5-2-8(3-6-9)4-7-9;2-1(3,4)8(5,6)7/h2-7H2,1H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 1-methyl-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate?
1-methyl-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate has a molecular weight of 276.28 g/mol, XLogP of -0.19, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate is sourced from PubChem (CID 15252130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).