[1-(2-azidoethyl)piperidin-1-ium-1-yl] trifluoromethanesulfonate

C8H14F3N4O3S+ — CID 57304335

IUPAC[1-(2-azidoethyl)piperidin-1-ium-1-yl] trifluoromethanesulfonate
SMILES[N-]=[N+]=NCC[N+]1(OS(=O)(=O)C(F)(F)F)CCCCC1
InChIInChI=1S/C8H14F3N4O3S/c9-8(10,11)19(16,17)18-15(7-4-13-14-12)5-2-1-3-6-15/h1-7H2/q+1
InChIKeyFFRKWLXQCPMFKV-UHFFFAOYSA-N
MW303.29 g/mol
LogP2.08
Rot. Bonds5

About [1-(2-azidoethyl)piperidin-1-ium-1-yl] trifluoromethanesulfonate

[1-(2-azidoethyl)piperidin-1-ium-1-yl] trifluoromethanesulfonate (PubChem CID 57304335) has the molecular formula C8H14F3N4O3S+ and a molecular weight of 303.29 g/mol. Its IUPAC name is [1-(2-azidoethyl)piperidin-1-ium-1-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[1-(2-azidoethyl)piperidin-1-ium-1-yl] trifluoromethanesulfonate
PubChem CID57304335
Molecular FormulaC8H14F3N4O3S+
Molecular Weight303.29 g/mol
Exact Mass303.07
IUPAC Name[1-(2-azidoethyl)piperidin-1-ium-1-yl] trifluoromethanesulfonate
SMILES[N-]=[N+]=NCC[N+]1(OS(=O)(=O)C(F)(F)F)CCCCC1
InChIInChI=1S/C8H14F3N4O3S/c9-8(10,11)19(16,17)18-15(7-4-13-14-12)5-2-1-3-6-15/h1-7H2/q+1
InChIKeyFFRKWLXQCPMFKV-UHFFFAOYSA-N
XLogP2.08
TPSA92.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.29
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

[1-(Azidomethyl)piperidin-1-ium-1-yl] trifluoromethanesulfonate
CID 57119176
(1-Ethylpiperidin-1-ium-1-yl) trifluoromethanesulfonate
CID 87132279
[1-(2,2,2-Trifluoroethyl)piperidin-1-ium-1-yl] trifluoromethanesulfonate
CID 91116142
1,1,1-trifluoro-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]-N-oxidomethanesulfonamide
CID 169983813

Frequently Asked Questions

What is the IUPAC name of [1-(2-azidoethyl)piperidin-1-ium-1-yl] trifluoromethanesulfonate?
The IUPAC name of [1-(2-azidoethyl)piperidin-1-ium-1-yl] trifluoromethanesulfonate (CID 57304335) is [1-(2-azidoethyl)piperidin-1-ium-1-yl] trifluoromethanesulfonate.
What is the SMILES notation for [1-(2-azidoethyl)piperidin-1-ium-1-yl] trifluoromethanesulfonate?
The canonical SMILES for [1-(2-azidoethyl)piperidin-1-ium-1-yl] trifluoromethanesulfonate is [N-]=[N+]=NCC[N+]1(OS(=O)(=O)C(F)(F)F)CCCCC1.
What is the InChIKey of [1-(2-azidoethyl)piperidin-1-ium-1-yl] trifluoromethanesulfonate?
The InChIKey is FFRKWLXQCPMFKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3N4O3S/c9-8(10,11)19(16,17)18-15(7-4-13-14-12)5-2-1-3-6-15/h1-7H2/q+1.
What are the key properties of [1-(2-azidoethyl)piperidin-1-ium-1-yl] trifluoromethanesulfonate?
[1-(2-azidoethyl)piperidin-1-ium-1-yl] trifluoromethanesulfonate has a molecular weight of 303.29 g/mol, XLogP of 2.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-azidoethyl)piperidin-1-ium-1-yl] trifluoromethanesulfonate is sourced from PubChem (CID 57304335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).