(1-hexylpiperidin-1-ium-1-yl) trifluoromethanesulfonate

C12H23F3NO3S+ — CID 91576415

IUPAC(1-hexylpiperidin-1-ium-1-yl) trifluoromethanesulfonate
SMILESCCCCCC[N+]1(OS(=O)(=O)C(F)(F)F)CCCCC1
InChIInChI=1S/C12H23F3NO3S/c1-2-3-4-6-9-16(10-7-5-8-11-16)19-20(17,18)12(13,14)15/h2-11H2,1H3/q+1
InChIKeyRMZLYAVSROGCLY-UHFFFAOYSA-N
MW318.38 g/mol
LogP3.35
Rot. Bonds7

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

(1-hexylpiperidin-1-ium-1-yl) trifluoromethanesulfonate (PubChem CID 91576415) has the molecular formula C12H23F3NO3S+ and a molecular weight of 318.38 g/mol. Its IUPAC name is (1-hexylpiperidin-1-ium-1-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(1-hexylpiperidin-1-ium-1-yl) trifluoromethanesulfonate
PubChem CID91576415
Molecular FormulaC12H23F3NO3S+
Molecular Weight318.38 g/mol
Exact Mass318.13
IUPAC Name(1-hexylpiperidin-1-ium-1-yl) trifluoromethanesulfonate
SMILESCCCCCC[N+]1(OS(=O)(=O)C(F)(F)F)CCCCC1
InChIInChI=1S/C12H23F3NO3S/c1-2-3-4-6-9-16(10-7-5-8-11-16)19-20(17,18)12(13,14)15/h2-11H2,1H3/q+1
InChIKeyRMZLYAVSROGCLY-UHFFFAOYSA-N
XLogP3.35
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 53.35
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-hexylpiperidin-1-ium-1-yl) trifluoromethanesulfonate?
The IUPAC name of (1-hexylpiperidin-1-ium-1-yl) trifluoromethanesulfonate (CID 91576415) is (1-hexylpiperidin-1-ium-1-yl) trifluoromethanesulfonate.
What is the SMILES notation for (1-hexylpiperidin-1-ium-1-yl) trifluoromethanesulfonate?
The canonical SMILES for (1-hexylpiperidin-1-ium-1-yl) trifluoromethanesulfonate is CCCCCC[N+]1(OS(=O)(=O)C(F)(F)F)CCCCC1.
What is the InChIKey of (1-hexylpiperidin-1-ium-1-yl) trifluoromethanesulfonate?
The InChIKey is RMZLYAVSROGCLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F3NO3S/c1-2-3-4-6-9-16(10-7-5-8-11-16)19-20(17,18)12(13,14)15/h2-11H2,1H3/q+1.
What are the key properties of (1-hexylpiperidin-1-ium-1-yl) trifluoromethanesulfonate?
(1-hexylpiperidin-1-ium-1-yl) trifluoromethanesulfonate has a molecular weight of 318.38 g/mol, XLogP of 3.35, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hexylpiperidin-1-ium-1-yl) trifluoromethanesulfonate is sourced from PubChem (CID 91576415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).