1-ethenyl-1-methylpiperidin-1-ium;trifluoromethanesulfonate

C9H16F3NO3S — CID 159048944

IUPAC1-ethenyl-1-methylpiperidin-1-ium;trifluoromethanesulfonate
SMILESC=C[N+]1(C)CCCCC1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C8H16N.CHF3O3S/c1-3-9(2)7-5-4-6-8-9;2-1(3,4)8(5,6)7/h3H,1,4-8H2,2H3;(H,5,6,7)/q+1;/p-1
InChIKeyJXAAOHUTFCRUBY-UHFFFAOYSA-M
MW275.29 g/mol
LogP1.81
Rot. Bonds1

About 1-ethenyl-1-methylpiperidin-1-ium;trifluoromethanesulfonate

1-ethenyl-1-methylpiperidin-1-ium;trifluoromethanesulfonate (PubChem CID 159048944) has the molecular formula C9H16F3NO3S and a molecular weight of 275.29 g/mol. Its IUPAC name is 1-ethenyl-1-methylpiperidin-1-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name1-ethenyl-1-methylpiperidin-1-ium;trifluoromethanesulfonate
PubChem CID159048944
Molecular FormulaC9H16F3NO3S
Molecular Weight275.29 g/mol
Exact Mass275.08
IUPAC Name1-ethenyl-1-methylpiperidin-1-ium;trifluoromethanesulfonate
SMILESC=C[N+]1(C)CCCCC1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C8H16N.CHF3O3S/c1-3-9(2)7-5-4-6-8-9;2-1(3,4)8(5,6)7/h3H,1,4-8H2,2H3;(H,5,6,7)/q+1;/p-1
InChIKeyJXAAOHUTFCRUBY-UHFFFAOYSA-M
XLogP1.81
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.29
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-ethenyl-1-methylpiperidin-1-ium;trifluoromethanesulfonate?
The IUPAC name of 1-ethenyl-1-methylpiperidin-1-ium;trifluoromethanesulfonate (CID 159048944) is 1-ethenyl-1-methylpiperidin-1-ium;trifluoromethanesulfonate.
What is the SMILES notation for 1-ethenyl-1-methylpiperidin-1-ium;trifluoromethanesulfonate?
The canonical SMILES for 1-ethenyl-1-methylpiperidin-1-ium;trifluoromethanesulfonate is C=C[N+]1(C)CCCCC1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 1-ethenyl-1-methylpiperidin-1-ium;trifluoromethanesulfonate?
The InChIKey is JXAAOHUTFCRUBY-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H16N.CHF3O3S/c1-3-9(2)7-5-4-6-8-9;2-1(3,4)8(5,6)7/h3H,1,4-8H2,2H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 1-ethenyl-1-methylpiperidin-1-ium;trifluoromethanesulfonate?
1-ethenyl-1-methylpiperidin-1-ium;trifluoromethanesulfonate has a molecular weight of 275.29 g/mol, XLogP of 1.81, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenyl-1-methylpiperidin-1-ium;trifluoromethanesulfonate is sourced from PubChem (CID 159048944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).