1-methyl-3-(2-methylpyrrolidin-1-yl)sulfonylimidazol-1-ium;trifluoromethanesulfonate

C10H16F3N3O5S2 — CID 174217823

IUPAC1-methyl-3-(2-methylpyrrolidin-1-yl)sulfonylimidazol-1-ium;trifluoromethanesulfonate
SMILESCC1CCCN1S(=O)(=O)n1cc[n+](C)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C9H16N3O2S.CHF3O3S/c1-9-4-3-5-12(9)15(13,14)11-7-6-10(2)8-11;2-1(3,4)8(5,6)7/h6-9H,3-5H2,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyKBINLGPVSZYNTR-UHFFFAOYSA-M
MW379.38 g/mol
LogP-0.06
Rot. Bonds2

About 1-methyl-3-(2-methylpyrrolidin-1-yl)sulfonylimidazol-1-ium;trifluoromethanesulfonate

1-methyl-3-(2-methylpyrrolidin-1-yl)sulfonylimidazol-1-ium;trifluoromethanesulfonate (PubChem CID 174217823) has the molecular formula C10H16F3N3O5S2 and a molecular weight of 379.38 g/mol. Its IUPAC name is 1-methyl-3-(2-methylpyrrolidin-1-yl)sulfonylimidazol-1-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name1-methyl-3-(2-methylpyrrolidin-1-yl)sulfonylimidazol-1-ium;trifluoromethanesulfonate
PubChem CID174217823
Molecular FormulaC10H16F3N3O5S2
Molecular Weight379.38 g/mol
Exact Mass379.05
IUPAC Name1-methyl-3-(2-methylpyrrolidin-1-yl)sulfonylimidazol-1-ium;trifluoromethanesulfonate
SMILESCC1CCCN1S(=O)(=O)n1cc[n+](C)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C9H16N3O2S.CHF3O3S/c1-9-4-3-5-12(9)15(13,14)11-7-6-10(2)8-11;2-1(3,4)8(5,6)7/h6-9H,3-5H2,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyKBINLGPVSZYNTR-UHFFFAOYSA-M
XLogP-0.06
TPSA103.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.38
LogP ≤ 5-0.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

1,2-Dimethyl-3-propylimidazolium bis(trifluoromethylsulfonyl)imide
CID 11750474
1-Hexyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide
CID 10411334
1-Decyl-3-methylimidazolium bis(trifluoromethanesulfonyl)imide
CID 12040509
1-Methyl-3-n-octylimidazolium Bis(trifluoromethanesulfonyl)imide
CID 12184591
1-Methyl-3-n-octylimidazolium Trifluoromethanesulfonate
CID 16212746
1-Butyl-2,3-dimethylimidazolium bis(trifluoromethylsulfonyl)imide
CID 11212667
1-Butyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide
CID 11258643
1-Ethyl-3-methylimidazolium bis(trifluoromethanesulfonyl)imide
CID 11731903
1-Heptyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide
CID 12184590
1-Decyl-3-methylimidazolium triflate
CID 22239085
1-Methyl-3-octadecylimidazolium bis(trifluoromethylsulfonyl)imide
CID 46191760
1-Dodecyl-3-methylimidazolium Bis(trifluoromethanesulfonyl)imide
CID 53316407

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(2-methylpyrrolidin-1-yl)sulfonylimidazol-1-ium;trifluoromethanesulfonate?
The IUPAC name of 1-methyl-3-(2-methylpyrrolidin-1-yl)sulfonylimidazol-1-ium;trifluoromethanesulfonate (CID 174217823) is 1-methyl-3-(2-methylpyrrolidin-1-yl)sulfonylimidazol-1-ium;trifluoromethanesulfonate.
What is the SMILES notation for 1-methyl-3-(2-methylpyrrolidin-1-yl)sulfonylimidazol-1-ium;trifluoromethanesulfonate?
The canonical SMILES for 1-methyl-3-(2-methylpyrrolidin-1-yl)sulfonylimidazol-1-ium;trifluoromethanesulfonate is CC1CCCN1S(=O)(=O)n1cc[n+](C)c1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 1-methyl-3-(2-methylpyrrolidin-1-yl)sulfonylimidazol-1-ium;trifluoromethanesulfonate?
The InChIKey is KBINLGPVSZYNTR-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H16N3O2S.CHF3O3S/c1-9-4-3-5-12(9)15(13,14)11-7-6-10(2)8-11;2-1(3,4)8(5,6)7/h6-9H,3-5H2,1-2H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 1-methyl-3-(2-methylpyrrolidin-1-yl)sulfonylimidazol-1-ium;trifluoromethanesulfonate?
1-methyl-3-(2-methylpyrrolidin-1-yl)sulfonylimidazol-1-ium;trifluoromethanesulfonate has a molecular weight of 379.38 g/mol, XLogP of -0.06, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(2-methylpyrrolidin-1-yl)sulfonylimidazol-1-ium;trifluoromethanesulfonate is sourced from PubChem (CID 174217823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).