4-ethyl-1-octylpiperidin-1-ium;trifluoromethanesulfonate

C16H32F3NO3S — CID 171615545

IUPAC4-ethyl-1-octylpiperidin-1-ium;trifluoromethanesulfonate
SMILESCCCCCCCC[NH+]1CCC(CC)CC1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C15H31N.CHF3O3S/c1-3-5-6-7-8-9-12-16-13-10-15(4-2)11-14-16;2-1(3,4)8(5,6)7/h15H,3-14H2,1-2H3;(H,5,6,7)
InChIKeyJSPNEQDPJIKSDW-UHFFFAOYSA-N
MW375.50 g/mol
LogP3.10
Rot. Bonds8

About 4-ethyl-1-octylpiperidin-1-ium;trifluoromethanesulfonate

4-ethyl-1-octylpiperidin-1-ium;trifluoromethanesulfonate (PubChem CID 171615545) has the molecular formula C16H32F3NO3S and a molecular weight of 375.50 g/mol. Its IUPAC name is 4-ethyl-1-octylpiperidin-1-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name4-ethyl-1-octylpiperidin-1-ium;trifluoromethanesulfonate
PubChem CID171615545
Molecular FormulaC16H32F3NO3S
Molecular Weight375.50 g/mol
Exact Mass375.21
IUPAC Name4-ethyl-1-octylpiperidin-1-ium;trifluoromethanesulfonate
SMILESCCCCCCCC[NH+]1CCC(CC)CC1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C15H31N.CHF3O3S/c1-3-5-6-7-8-9-12-16-13-10-15(4-2)11-14-16;2-1(3,4)8(5,6)7/h15H,3-14H2,1-2H3;(H,5,6,7)
InChIKeyJSPNEQDPJIKSDW-UHFFFAOYSA-N
XLogP3.10
TPSA61.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.50
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

3-ethyl-1-nonylpyrrolidin-1-ium;trifluoromethanesulfonate
CID 171616036
3-ethyl-1-nonylpiperidin-1-ium;trifluoromethanesulfonate
CID 171615785
1-octylpiperidin-1-ium;trifluoromethanesulfonate
CID 171615609
4-butyl-1-heptylpiperidin-1-ium;methanesulfonate
CID 171570444
4-butyl-1-dodecylpiperidin-1-ium;methanesulfonate
CID 171570617
1-decyl-3-ethylpyrrolidin-1-ium;methanesulfonate
CID 171570752
1-octyl-4-propylpiperidin-1-ium acetate
CID 171569689
1-heptyl-4-propylpiperidin-1-ium acetate
CID 171571623
1-dodecyl-4-methylpiperidin-1-ium;methanesulfonate
CID 171571198
1-dodecyl-2-ethylpyrrolidin-1-ium;trifluoromethanesulfonate
CID 171616190
4-butyl-1-nonylpiperidin-1-ium chloride
CID 171570141
2-methyl-1-undecylpyrrolidin-1-ium;trifluoromethanesulfonate
CID 171615303

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-octylpiperidin-1-ium;trifluoromethanesulfonate?
The IUPAC name of 4-ethyl-1-octylpiperidin-1-ium;trifluoromethanesulfonate (CID 171615545) is 4-ethyl-1-octylpiperidin-1-ium;trifluoromethanesulfonate.
What is the SMILES notation for 4-ethyl-1-octylpiperidin-1-ium;trifluoromethanesulfonate?
The canonical SMILES for 4-ethyl-1-octylpiperidin-1-ium;trifluoromethanesulfonate is CCCCCCCC[NH+]1CCC(CC)CC1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 4-ethyl-1-octylpiperidin-1-ium;trifluoromethanesulfonate?
The InChIKey is JSPNEQDPJIKSDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N.CHF3O3S/c1-3-5-6-7-8-9-12-16-13-10-15(4-2)11-14-16;2-1(3,4)8(5,6)7/h15H,3-14H2,1-2H3;(H,5,6,7).
What are the key properties of 4-ethyl-1-octylpiperidin-1-ium;trifluoromethanesulfonate?
4-ethyl-1-octylpiperidin-1-ium;trifluoromethanesulfonate has a molecular weight of 375.50 g/mol, XLogP of 3.10, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-octylpiperidin-1-ium;trifluoromethanesulfonate is sourced from PubChem (CID 171615545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).