[1-(4-methoxypiperidin-1-yl)sulfonyl-3-methylimidazol-3-ium-2-yl] trifluoromethanesulfonate

C11H17F3N3O6S2+ — CID 87621651

IUPAC[1-(4-methoxypiperidin-1-yl)sulfonyl-3-methylimidazol-3-ium-2-yl] trifluoromethanesulfonate
SMILESCOC1CCN(S(=O)(=O)n2cc[n+](C)c2OS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C11H17F3N3O6S2/c1-15-7-8-17(10(15)23-24(18,19)11(12,13)14)25(20,21)16-5-3-9(22-2)4-6-16/h7-9H,3-6H2,1-2H3/q+1
InChIKeyBKMGTVLGEPLCHT-UHFFFAOYSA-N
MW408.40 g/mol
LogP-0.26
Rot. Bonds5

About [1-(4-methoxypiperidin-1-yl)sulfonyl-3-methylimidazol-3-ium-2-yl] trifluoromethanesulfonate

[1-(4-methoxypiperidin-1-yl)sulfonyl-3-methylimidazol-3-ium-2-yl] trifluoromethanesulfonate (PubChem CID 87621651) has the molecular formula C11H17F3N3O6S2+ and a molecular weight of 408.40 g/mol. Its IUPAC name is [1-(4-methoxypiperidin-1-yl)sulfonyl-3-methylimidazol-3-ium-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[1-(4-methoxypiperidin-1-yl)sulfonyl-3-methylimidazol-3-ium-2-yl] trifluoromethanesulfonate
PubChem CID87621651
Molecular FormulaC11H17F3N3O6S2+
Molecular Weight408.40 g/mol
Exact Mass408.05
IUPAC Name[1-(4-methoxypiperidin-1-yl)sulfonyl-3-methylimidazol-3-ium-2-yl] trifluoromethanesulfonate
SMILESCOC1CCN(S(=O)(=O)n2cc[n+](C)c2OS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C11H17F3N3O6S2/c1-15-7-8-17(10(15)23-24(18,19)11(12,13)14)25(20,21)16-5-3-9(22-2)4-6-16/h7-9H,3-6H2,1-2H3/q+1
InChIKeyBKMGTVLGEPLCHT-UHFFFAOYSA-N
XLogP-0.26
TPSA98.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.40
LogP ≤ 5-0.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(4-methoxypiperidin-1-yl)sulfonyl-3-methylimidazol-3-ium-2-yl] trifluoromethanesulfonate?
The IUPAC name of [1-(4-methoxypiperidin-1-yl)sulfonyl-3-methylimidazol-3-ium-2-yl] trifluoromethanesulfonate (CID 87621651) is [1-(4-methoxypiperidin-1-yl)sulfonyl-3-methylimidazol-3-ium-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [1-(4-methoxypiperidin-1-yl)sulfonyl-3-methylimidazol-3-ium-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [1-(4-methoxypiperidin-1-yl)sulfonyl-3-methylimidazol-3-ium-2-yl] trifluoromethanesulfonate is COC1CCN(S(=O)(=O)n2cc[n+](C)c2OS(=O)(=O)C(F)(F)F)CC1.
What is the InChIKey of [1-(4-methoxypiperidin-1-yl)sulfonyl-3-methylimidazol-3-ium-2-yl] trifluoromethanesulfonate?
The InChIKey is BKMGTVLGEPLCHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N3O6S2/c1-15-7-8-17(10(15)23-24(18,19)11(12,13)14)25(20,21)16-5-3-9(22-2)4-6-16/h7-9H,3-6H2,1-2H3/q+1.
What are the key properties of [1-(4-methoxypiperidin-1-yl)sulfonyl-3-methylimidazol-3-ium-2-yl] trifluoromethanesulfonate?
[1-(4-methoxypiperidin-1-yl)sulfonyl-3-methylimidazol-3-ium-2-yl] trifluoromethanesulfonate has a molecular weight of 408.40 g/mol, XLogP of -0.26, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methoxypiperidin-1-yl)sulfonyl-3-methylimidazol-3-ium-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 87621651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).