(1-butyl-4-methylpiperidin-1-ium-1-yl) trifluoromethanesulfonate

C11H21F3NO3S+ — CID 90999675

IUPAC(1-butyl-4-methylpiperidin-1-ium-1-yl) trifluoromethanesulfonate
SMILESCCCC[N+]1(OS(=O)(=O)C(F)(F)F)CCC(C)CC1
InChIInChI=1S/C11H21F3NO3S/c1-3-4-7-15(8-5-10(2)6-9-15)18-19(16,17)11(12,13)14/h10H,3-9H2,1-2H3/q+1
InChIKeyFHSQZZKBTVKWPF-UHFFFAOYSA-N
MW304.35 g/mol
LogP2.81
Rot. Bonds5

About (1-butyl-4-methylpiperidin-1-ium-1-yl) trifluoromethanesulfonate

(1-butyl-4-methylpiperidin-1-ium-1-yl) trifluoromethanesulfonate (PubChem CID 90999675) has the molecular formula C11H21F3NO3S+ and a molecular weight of 304.35 g/mol. Its IUPAC name is (1-butyl-4-methylpiperidin-1-ium-1-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(1-butyl-4-methylpiperidin-1-ium-1-yl) trifluoromethanesulfonate
PubChem CID90999675
Molecular FormulaC11H21F3NO3S+
Molecular Weight304.35 g/mol
Exact Mass304.12
IUPAC Name(1-butyl-4-methylpiperidin-1-ium-1-yl) trifluoromethanesulfonate
SMILESCCCC[N+]1(OS(=O)(=O)C(F)(F)F)CCC(C)CC1
InChIInChI=1S/C11H21F3NO3S/c1-3-4-7-15(8-5-10(2)6-9-15)18-19(16,17)11(12,13)14/h10H,3-9H2,1-2H3/q+1
InChIKeyFHSQZZKBTVKWPF-UHFFFAOYSA-N
XLogP2.81
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-butyl-4-methylpiperidin-1-ium-1-yl) trifluoromethanesulfonate?
The IUPAC name of (1-butyl-4-methylpiperidin-1-ium-1-yl) trifluoromethanesulfonate (CID 90999675) is (1-butyl-4-methylpiperidin-1-ium-1-yl) trifluoromethanesulfonate.
What is the SMILES notation for (1-butyl-4-methylpiperidin-1-ium-1-yl) trifluoromethanesulfonate?
The canonical SMILES for (1-butyl-4-methylpiperidin-1-ium-1-yl) trifluoromethanesulfonate is CCCC[N+]1(OS(=O)(=O)C(F)(F)F)CCC(C)CC1.
What is the InChIKey of (1-butyl-4-methylpiperidin-1-ium-1-yl) trifluoromethanesulfonate?
The InChIKey is FHSQZZKBTVKWPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21F3NO3S/c1-3-4-7-15(8-5-10(2)6-9-15)18-19(16,17)11(12,13)14/h10H,3-9H2,1-2H3/q+1.
What are the key properties of (1-butyl-4-methylpiperidin-1-ium-1-yl) trifluoromethanesulfonate?
(1-butyl-4-methylpiperidin-1-ium-1-yl) trifluoromethanesulfonate has a molecular weight of 304.35 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-butyl-4-methylpiperidin-1-ium-1-yl) trifluoromethanesulfonate is sourced from PubChem (CID 90999675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).