(1-heptylpiperidin-1-ium-1-yl) trifluoromethanesulfonate

C13H25F3NO3S+ — CID 91601263

IUPAC(1-heptylpiperidin-1-ium-1-yl) trifluoromethanesulfonate
SMILESCCCCCCC[N+]1(OS(=O)(=O)C(F)(F)F)CCCCC1
InChIInChI=1S/C13H25F3NO3S/c1-2-3-4-5-7-10-17(11-8-6-9-12-17)20-21(18,19)13(14,15)16/h2-12H2,1H3/q+1
InChIKeyAHDIVSCKBRNNBL-UHFFFAOYSA-N
MW332.41 g/mol
LogP3.74
Rot. Bonds8

About (1-heptylpiperidin-1-ium-1-yl) trifluoromethanesulfonate

(1-heptylpiperidin-1-ium-1-yl) trifluoromethanesulfonate (PubChem CID 91601263) has the molecular formula C13H25F3NO3S+ and a molecular weight of 332.41 g/mol. Its IUPAC name is (1-heptylpiperidin-1-ium-1-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(1-heptylpiperidin-1-ium-1-yl) trifluoromethanesulfonate
PubChem CID91601263
Molecular FormulaC13H25F3NO3S+
Molecular Weight332.41 g/mol
Exact Mass332.15
IUPAC Name(1-heptylpiperidin-1-ium-1-yl) trifluoromethanesulfonate
SMILESCCCCCCC[N+]1(OS(=O)(=O)C(F)(F)F)CCCCC1
InChIInChI=1S/C13H25F3NO3S/c1-2-3-4-5-7-10-17(11-8-6-9-12-17)20-21(18,19)13(14,15)16/h2-12H2,1H3/q+1
InChIKeyAHDIVSCKBRNNBL-UHFFFAOYSA-N
XLogP3.74
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-heptylpiperidin-1-ium-1-yl) trifluoromethanesulfonate?
The IUPAC name of (1-heptylpiperidin-1-ium-1-yl) trifluoromethanesulfonate (CID 91601263) is (1-heptylpiperidin-1-ium-1-yl) trifluoromethanesulfonate.
What is the SMILES notation for (1-heptylpiperidin-1-ium-1-yl) trifluoromethanesulfonate?
The canonical SMILES for (1-heptylpiperidin-1-ium-1-yl) trifluoromethanesulfonate is CCCCCCC[N+]1(OS(=O)(=O)C(F)(F)F)CCCCC1.
What is the InChIKey of (1-heptylpiperidin-1-ium-1-yl) trifluoromethanesulfonate?
The InChIKey is AHDIVSCKBRNNBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25F3NO3S/c1-2-3-4-5-7-10-17(11-8-6-9-12-17)20-21(18,19)13(14,15)16/h2-12H2,1H3/q+1.
What are the key properties of (1-heptylpiperidin-1-ium-1-yl) trifluoromethanesulfonate?
(1-heptylpiperidin-1-ium-1-yl) trifluoromethanesulfonate has a molecular weight of 332.41 g/mol, XLogP of 3.74, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-heptylpiperidin-1-ium-1-yl) trifluoromethanesulfonate is sourced from PubChem (CID 91601263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).