2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetamide;trifluoromethanesulfonate

C9H16F3N3O4S — CID 10615563

IUPAC2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetamide;trifluoromethanesulfonate
SMILESNC(=O)C[N+]12CCN(CC1)CC2.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C8H15N3O.CHF3O3S/c9-8(12)7-11-4-1-10(2-5-11)3-6-11;2-1(3,4)8(5,6)7/h1-7H2,(H-,9,12);(H,5,6,7)
InChIKeyMQJUFLDDDLCALJ-UHFFFAOYSA-N
MW319.31 g/mol
LogP-1.33
Rot. Bonds2

About 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetamide;trifluoromethanesulfonate

2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetamide;trifluoromethanesulfonate (PubChem CID 10615563) has the molecular formula C9H16F3N3O4S and a molecular weight of 319.31 g/mol. Its IUPAC name is 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetamide;trifluoromethanesulfonate.

Molecular Properties

Compound Name2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetamide;trifluoromethanesulfonate
PubChem CID10615563
Molecular FormulaC9H16F3N3O4S
Molecular Weight319.31 g/mol
Exact Mass319.08
IUPAC Name2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetamide;trifluoromethanesulfonate
SMILESNC(=O)C[N+]12CCN(CC1)CC2.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C8H15N3O.CHF3O3S/c9-8(12)7-11-4-1-10(2-5-11)3-6-11;2-1(3,4)8(5,6)7/h1-7H2,(H-,9,12);(H,5,6,7)
InChIKeyMQJUFLDDDLCALJ-UHFFFAOYSA-N
XLogP-1.33
TPSA103.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 5-1.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetamide;trifluoromethanesulfonate?
The IUPAC name of 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetamide;trifluoromethanesulfonate (CID 10615563) is 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetamide;trifluoromethanesulfonate.
What is the SMILES notation for 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetamide;trifluoromethanesulfonate?
The canonical SMILES for 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetamide;trifluoromethanesulfonate is NC(=O)C[N+]12CCN(CC1)CC2.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetamide;trifluoromethanesulfonate?
The InChIKey is MQJUFLDDDLCALJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3O.CHF3O3S/c9-8(12)7-11-4-1-10(2-5-11)3-6-11;2-1(3,4)8(5,6)7/h1-7H2,(H-,9,12);(H,5,6,7).
What are the key properties of 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetamide;trifluoromethanesulfonate?
2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetamide;trifluoromethanesulfonate has a molecular weight of 319.31 g/mol, XLogP of -1.33, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetamide;trifluoromethanesulfonate is sourced from PubChem (CID 10615563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).