1-octylpiperidin-1-ium;trifluoromethanesulfonate

C14H28F3NO3S — CID 171615609

IUPAC1-octylpiperidin-1-ium;trifluoromethanesulfonate
SMILESCCCCCCCC[NH+]1CCCCC1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C13H27N.CHF3O3S/c1-2-3-4-5-6-8-11-14-12-9-7-10-13-14;2-1(3,4)8(5,6)7/h2-13H2,1H3;(H,5,6,7)
InChIKeyZUAARZJSJPTNHT-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.47
Rot. Bonds7

About 1-octylpiperidin-1-ium;trifluoromethanesulfonate

1-octylpiperidin-1-ium;trifluoromethanesulfonate (PubChem CID 171615609) has the molecular formula C14H28F3NO3S and a molecular weight of 347.44 g/mol. Its IUPAC name is 1-octylpiperidin-1-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name1-octylpiperidin-1-ium;trifluoromethanesulfonate
PubChem CID171615609
Molecular FormulaC14H28F3NO3S
Molecular Weight347.44 g/mol
Exact Mass347.17
IUPAC Name1-octylpiperidin-1-ium;trifluoromethanesulfonate
SMILESCCCCCCCC[NH+]1CCCCC1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C13H27N.CHF3O3S/c1-2-3-4-5-6-8-11-14-12-9-7-10-13-14;2-1(3,4)8(5,6)7/h2-13H2,1H3;(H,5,6,7)
InChIKeyZUAARZJSJPTNHT-UHFFFAOYSA-N
XLogP2.47
TPSA61.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.47
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

4-ethyl-1-octylpiperidin-1-ium;trifluoromethanesulfonate
CID 171615545
3-ethyl-1-nonylpiperidin-1-ium;trifluoromethanesulfonate
CID 171615785
2-methyl-1-nonylpiperidin-1-ium;trifluoromethanesulfonate
CID 171615796
1-heptyl-2-propylpiperidin-1-ium;trifluoromethanesulfonate
CID 171615803
2-butyl-1-octylpiperidin-1-ium;trifluoromethanesulfonate
CID 171615485
1-decylpyrrolidin-1-ium acetate
CID 171569626
3-ethyl-1-nonylpyrrolidin-1-ium;trifluoromethanesulfonate
CID 171616036
2-methyl-1-undecylpyrrolidin-1-ium;trifluoromethanesulfonate
CID 171615303
1-octyl-2-propylpyrrolidin-1-ium;trifluoromethanesulfonate
CID 171615814
2-butyl-1-nonylpyrrolidin-1-ium;trifluoromethanesulfonate
CID 171616069
1-dodecyl-2-ethylpyrrolidin-1-ium;trifluoromethanesulfonate
CID 171616190
bis(trifluoromethylsulfonyl)azanide;1-decyl-3-methylpiperidin-1-ium
CID 156625438

Frequently Asked Questions

What is the IUPAC name of 1-octylpiperidin-1-ium;trifluoromethanesulfonate?
The IUPAC name of 1-octylpiperidin-1-ium;trifluoromethanesulfonate (CID 171615609) is 1-octylpiperidin-1-ium;trifluoromethanesulfonate.
What is the SMILES notation for 1-octylpiperidin-1-ium;trifluoromethanesulfonate?
The canonical SMILES for 1-octylpiperidin-1-ium;trifluoromethanesulfonate is CCCCCCCC[NH+]1CCCCC1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 1-octylpiperidin-1-ium;trifluoromethanesulfonate?
The InChIKey is ZUAARZJSJPTNHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N.CHF3O3S/c1-2-3-4-5-6-8-11-14-12-9-7-10-13-14;2-1(3,4)8(5,6)7/h2-13H2,1H3;(H,5,6,7).
What are the key properties of 1-octylpiperidin-1-ium;trifluoromethanesulfonate?
1-octylpiperidin-1-ium;trifluoromethanesulfonate has a molecular weight of 347.44 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octylpiperidin-1-ium;trifluoromethanesulfonate is sourced from PubChem (CID 171615609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).