2-butyl-1-octylpiperidin-1-ium;trifluoromethanesulfonate

C18H36F3NO3S — CID 171615485

IUPAC2-butyl-1-octylpiperidin-1-ium;trifluoromethanesulfonate
SMILESCCCCCCCC[NH+]1CCCCC1CCCC.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C17H35N.CHF3O3S/c1-3-5-7-8-9-11-15-18-16-12-10-14-17(18)13-6-4-2;2-1(3,4)8(5,6)7/h17H,3-16H2,1-2H3;(H,5,6,7)
InChIKeyFWLHMVUPVSSKQA-UHFFFAOYSA-N
MW403.55 g/mol
LogP4.03
Rot. Bonds10

About 2-butyl-1-octylpiperidin-1-ium;trifluoromethanesulfonate

2-butyl-1-octylpiperidin-1-ium;trifluoromethanesulfonate (PubChem CID 171615485) has the molecular formula C18H36F3NO3S and a molecular weight of 403.55 g/mol. Its IUPAC name is 2-butyl-1-octylpiperidin-1-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name2-butyl-1-octylpiperidin-1-ium;trifluoromethanesulfonate
PubChem CID171615485
Molecular FormulaC18H36F3NO3S
Molecular Weight403.55 g/mol
Exact Mass403.24
IUPAC Name2-butyl-1-octylpiperidin-1-ium;trifluoromethanesulfonate
SMILESCCCCCCCC[NH+]1CCCCC1CCCC.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C17H35N.CHF3O3S/c1-3-5-7-8-9-11-15-18-16-12-10-14-17(18)13-6-4-2;2-1(3,4)8(5,6)7/h17H,3-16H2,1-2H3;(H,5,6,7)
InChIKeyFWLHMVUPVSSKQA-UHFFFAOYSA-N
XLogP4.03
TPSA61.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 54.03
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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Frequently Asked Questions

What is the IUPAC name of 2-butyl-1-octylpiperidin-1-ium;trifluoromethanesulfonate?
The IUPAC name of 2-butyl-1-octylpiperidin-1-ium;trifluoromethanesulfonate (CID 171615485) is 2-butyl-1-octylpiperidin-1-ium;trifluoromethanesulfonate.
What is the SMILES notation for 2-butyl-1-octylpiperidin-1-ium;trifluoromethanesulfonate?
The canonical SMILES for 2-butyl-1-octylpiperidin-1-ium;trifluoromethanesulfonate is CCCCCCCC[NH+]1CCCCC1CCCC.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 2-butyl-1-octylpiperidin-1-ium;trifluoromethanesulfonate?
The InChIKey is FWLHMVUPVSSKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35N.CHF3O3S/c1-3-5-7-8-9-11-15-18-16-12-10-14-17(18)13-6-4-2;2-1(3,4)8(5,6)7/h17H,3-16H2,1-2H3;(H,5,6,7).
What are the key properties of 2-butyl-1-octylpiperidin-1-ium;trifluoromethanesulfonate?
2-butyl-1-octylpiperidin-1-ium;trifluoromethanesulfonate has a molecular weight of 403.55 g/mol, XLogP of 4.03, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1-octylpiperidin-1-ium;trifluoromethanesulfonate is sourced from PubChem (CID 171615485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).