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

C10H18F3N3O4S — CID 18984446

IUPAC2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-methylacetamide;trifluoromethanesulfonate
SMILESCNC(=O)C[N+]12CCN(CC1)CC2.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C9H17N3O.CHF3O3S/c1-10-9(13)8-12-5-2-11(3-6-12)4-7-12;2-1(3,4)8(5,6)7/h2-8H2,1H3;(H,5,6,7)
InChIKeyIZURJVUPNUSMHN-UHFFFAOYSA-N
MW333.33 g/mol
LogP-1.07
Rot. Bonds2

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

2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-methylacetamide;trifluoromethanesulfonate (PubChem CID 18984446) has the molecular formula C10H18F3N3O4S and a molecular weight of 333.33 g/mol. Its IUPAC name is 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-methylacetamide;trifluoromethanesulfonate.

Molecular Properties

Compound Name2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-methylacetamide;trifluoromethanesulfonate
PubChem CID18984446
Molecular FormulaC10H18F3N3O4S
Molecular Weight333.33 g/mol
Exact Mass333.10
IUPAC Name2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-methylacetamide;trifluoromethanesulfonate
SMILESCNC(=O)C[N+]12CCN(CC1)CC2.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C9H17N3O.CHF3O3S/c1-10-9(13)8-12-5-2-11(3-6-12)4-7-12;2-1(3,4)8(5,6)7/h2-8H2,1H3;(H,5,6,7)
InChIKeyIZURJVUPNUSMHN-UHFFFAOYSA-N
XLogP-1.07
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.33
LogP ≤ 5-1.07
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)-N-methylacetamide;trifluoromethanesulfonate?
The IUPAC name of 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-methylacetamide;trifluoromethanesulfonate (CID 18984446) is 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-methylacetamide;trifluoromethanesulfonate.
What is the SMILES notation for 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-methylacetamide;trifluoromethanesulfonate?
The canonical SMILES for 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-methylacetamide;trifluoromethanesulfonate is CNC(=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)-N-methylacetamide;trifluoromethanesulfonate?
The InChIKey is IZURJVUPNUSMHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O.CHF3O3S/c1-10-9(13)8-12-5-2-11(3-6-12)4-7-12;2-1(3,4)8(5,6)7/h2-8H2,1H3;(H,5,6,7).
What are the key properties of 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-methylacetamide;trifluoromethanesulfonate?
2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-methylacetamide;trifluoromethanesulfonate has a molecular weight of 333.33 g/mol, XLogP of -1.07, 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)-N-methylacetamide;trifluoromethanesulfonate is sourced from PubChem (CID 18984446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).