[1-(azidomethyl)piperidin-1-ium-1-yl] trifluoromethanesulfonate

C7H12F3N4O3S+ — CID 57119176

IUPAC[1-(azidomethyl)piperidin-1-ium-1-yl] trifluoromethanesulfonate
SMILES[N-]=[N+]=NC[N+]1(OS(=O)(=O)C(F)(F)F)CCCCC1
InChIInChI=1S/C7H12F3N4O3S/c8-7(9,10)18(15,16)17-14(6-12-13-11)4-2-1-3-5-14/h1-6H2/q+1
InChIKeyYQKCHUORBHAEEC-UHFFFAOYSA-N
MW289.26 g/mol
LogP2.04
Rot. Bonds4

About [1-(azidomethyl)piperidin-1-ium-1-yl] trifluoromethanesulfonate

[1-(azidomethyl)piperidin-1-ium-1-yl] trifluoromethanesulfonate (PubChem CID 57119176) has the molecular formula C7H12F3N4O3S+ and a molecular weight of 289.26 g/mol. Its IUPAC name is [1-(azidomethyl)piperidin-1-ium-1-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[1-(azidomethyl)piperidin-1-ium-1-yl] trifluoromethanesulfonate
PubChem CID57119176
Molecular FormulaC7H12F3N4O3S+
Molecular Weight289.26 g/mol
Exact Mass289.06
IUPAC Name[1-(azidomethyl)piperidin-1-ium-1-yl] trifluoromethanesulfonate
SMILES[N-]=[N+]=NC[N+]1(OS(=O)(=O)C(F)(F)F)CCCCC1
InChIInChI=1S/C7H12F3N4O3S/c8-7(9,10)18(15,16)17-14(6-12-13-11)4-2-1-3-5-14/h1-6H2/q+1
InChIKeyYQKCHUORBHAEEC-UHFFFAOYSA-N
XLogP2.04
TPSA92.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.26
LogP ≤ 52.04
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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Frequently Asked Questions

What is the IUPAC name of [1-(azidomethyl)piperidin-1-ium-1-yl] trifluoromethanesulfonate?
The IUPAC name of [1-(azidomethyl)piperidin-1-ium-1-yl] trifluoromethanesulfonate (CID 57119176) is [1-(azidomethyl)piperidin-1-ium-1-yl] trifluoromethanesulfonate.
What is the SMILES notation for [1-(azidomethyl)piperidin-1-ium-1-yl] trifluoromethanesulfonate?
The canonical SMILES for [1-(azidomethyl)piperidin-1-ium-1-yl] trifluoromethanesulfonate is [N-]=[N+]=NC[N+]1(OS(=O)(=O)C(F)(F)F)CCCCC1.
What is the InChIKey of [1-(azidomethyl)piperidin-1-ium-1-yl] trifluoromethanesulfonate?
The InChIKey is YQKCHUORBHAEEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3N4O3S/c8-7(9,10)18(15,16)17-14(6-12-13-11)4-2-1-3-5-14/h1-6H2/q+1.
What are the key properties of [1-(azidomethyl)piperidin-1-ium-1-yl] trifluoromethanesulfonate?
[1-(azidomethyl)piperidin-1-ium-1-yl] trifluoromethanesulfonate has a molecular weight of 289.26 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(azidomethyl)piperidin-1-ium-1-yl] trifluoromethanesulfonate is sourced from PubChem (CID 57119176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).