4-butyl-1-decylpiperidin-1-ium;trifluoromethanesulfonate

C20H40F3NO3S — CID 171615333

IUPAC4-butyl-1-decylpiperidin-1-ium;trifluoromethanesulfonate
SMILESCCCCCCCCCC[NH+]1CCC(CCCC)CC1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C19H39N.CHF3O3S/c1-3-5-7-8-9-10-11-12-16-20-17-14-19(15-18-20)13-6-4-2;2-1(3,4)8(5,6)7/h19H,3-18H2,1-2H3;(H,5,6,7)
InChIKeyUSBLYVVHIJUHEV-UHFFFAOYSA-N
MW431.61 g/mol
LogP4.66
Rot. Bonds12

About 4-butyl-1-decylpiperidin-1-ium;trifluoromethanesulfonate

4-butyl-1-decylpiperidin-1-ium;trifluoromethanesulfonate (PubChem CID 171615333) has the molecular formula C20H40F3NO3S and a molecular weight of 431.61 g/mol. Its IUPAC name is 4-butyl-1-decylpiperidin-1-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name4-butyl-1-decylpiperidin-1-ium;trifluoromethanesulfonate
PubChem CID171615333
Molecular FormulaC20H40F3NO3S
Molecular Weight431.61 g/mol
Exact Mass431.27
IUPAC Name4-butyl-1-decylpiperidin-1-ium;trifluoromethanesulfonate
SMILESCCCCCCCCCC[NH+]1CCC(CCCC)CC1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C19H39N.CHF3O3S/c1-3-5-7-8-9-10-11-12-16-20-17-14-19(15-18-20)13-6-4-2;2-1(3,4)8(5,6)7/h19H,3-18H2,1-2H3;(H,5,6,7)
InChIKeyUSBLYVVHIJUHEV-UHFFFAOYSA-N
XLogP4.66
TPSA61.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.61
LogP ≤ 54.66
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 4-butyl-1-decylpiperidin-1-ium;trifluoromethanesulfonate?
The IUPAC name of 4-butyl-1-decylpiperidin-1-ium;trifluoromethanesulfonate (CID 171615333) is 4-butyl-1-decylpiperidin-1-ium;trifluoromethanesulfonate.
What is the SMILES notation for 4-butyl-1-decylpiperidin-1-ium;trifluoromethanesulfonate?
The canonical SMILES for 4-butyl-1-decylpiperidin-1-ium;trifluoromethanesulfonate is CCCCCCCCCC[NH+]1CCC(CCCC)CC1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 4-butyl-1-decylpiperidin-1-ium;trifluoromethanesulfonate?
The InChIKey is USBLYVVHIJUHEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H39N.CHF3O3S/c1-3-5-7-8-9-10-11-12-16-20-17-14-19(15-18-20)13-6-4-2;2-1(3,4)8(5,6)7/h19H,3-18H2,1-2H3;(H,5,6,7).
What are the key properties of 4-butyl-1-decylpiperidin-1-ium;trifluoromethanesulfonate?
4-butyl-1-decylpiperidin-1-ium;trifluoromethanesulfonate has a molecular weight of 431.61 g/mol, XLogP of 4.66, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-1-decylpiperidin-1-ium;trifluoromethanesulfonate is sourced from PubChem (CID 171615333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).