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

C10H17F6N3O7S2 — CID 171927370

IUPAC2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetamide;trifluoromethanesulfonate;trifluoromethanesulfonic acid
SMILESNC(=O)C[N+]12CCN(CC1)CC2.O=S(=O)(O)C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C8H15N3O.2CHF3O3S/c9-8(12)7-11-4-1-10(2-5-11)3-6-11;2*2-1(3,4)8(5,6)7/h1-7H2,(H-,9,12);2*(H,5,6,7)
InChIKeyOQIUTDBPEPBSJS-UHFFFAOYSA-N
MW469.38 g/mol
LogP-0.94
Rot. Bonds2

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

2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetamide;trifluoromethanesulfonate;trifluoromethanesulfonic acid (PubChem CID 171927370) has the molecular formula C10H17F6N3O7S2 and a molecular weight of 469.38 g/mol. Its IUPAC name is 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetamide;trifluoromethanesulfonate;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetamide;trifluoromethanesulfonate;trifluoromethanesulfonic acid
PubChem CID171927370
Molecular FormulaC10H17F6N3O7S2
Molecular Weight469.38 g/mol
Exact Mass469.04
IUPAC Name2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetamide;trifluoromethanesulfonate;trifluoromethanesulfonic acid
SMILESNC(=O)C[N+]12CCN(CC1)CC2.O=S(=O)(O)C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C8H15N3O.2CHF3O3S/c9-8(12)7-11-4-1-10(2-5-11)3-6-11;2*2-1(3,4)8(5,6)7/h1-7H2,(H-,9,12);2*(H,5,6,7)
InChIKeyOQIUTDBPEPBSJS-UHFFFAOYSA-N
XLogP-0.94
TPSA157.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.38
LogP ≤ 5-0.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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;trifluoromethanesulfonic acid?
The IUPAC name of 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetamide;trifluoromethanesulfonate;trifluoromethanesulfonic acid (CID 171927370) is 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetamide;trifluoromethanesulfonate;trifluoromethanesulfonic acid.
What is the SMILES notation for 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetamide;trifluoromethanesulfonate;trifluoromethanesulfonic acid?
The canonical SMILES for 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetamide;trifluoromethanesulfonate;trifluoromethanesulfonic acid is NC(=O)C[N+]12CCN(CC1)CC2.O=S(=O)(O)C(F)(F)F.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;trifluoromethanesulfonic acid?
The InChIKey is OQIUTDBPEPBSJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3O.2CHF3O3S/c9-8(12)7-11-4-1-10(2-5-11)3-6-11;2*2-1(3,4)8(5,6)7/h1-7H2,(H-,9,12);2*(H,5,6,7).
What are the key properties of 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetamide;trifluoromethanesulfonate;trifluoromethanesulfonic acid?
2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetamide;trifluoromethanesulfonate;trifluoromethanesulfonic acid has a molecular weight of 469.38 g/mol, XLogP of -0.94, 2 rotatable bonds, 2 hydrogen bond donors, and 7 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;trifluoromethanesulfonic acid is sourced from PubChem (CID 171927370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).