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1,3-Dimethoxyimidazolium bis(trifluoromethylsulfonyl)imide

PubChem CID
71310411
Structure
1,3-Dimethoxyimidazolium bis(trifluoromethylsulfonyl)imide_small.png
Molecular Formula
Synonyms
  • 951021-03-7
  • 1,3-dimethoxyimidazolium bis(trifluoromethylsulfonyl)imide
  • 1,3-Dimethoxyimidazolium bis(trifluoromethyl-sulfonyl)imide
  • 1,3-Dimethoxyimidazolium bis((trifluoromethyl)sulfonyl)imide
  • (OMe)2Im-NTf2
Molecular Weight
409.3 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2013-05-17
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
1,3-Dimethoxyimidazolium bis(trifluoromethylsulfonyl)imide.png

1.2 3D Status

Conformer generation is disallowed since mixture or salt

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

bis(trifluoromethylsulfonyl)azanide;1,3-dimethoxyimidazol-1-ium
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C5H9N2O2.C2F6NO4S2/c1-8-6-3-4-7(5-6)9-2;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h3-5H,1-2H3;/q+1;-1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

PPGPWZWXCSNVNK-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

CON1C=C[N+](=C1)OC.C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C7H9F6N3O6S2
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Other Identifiers

2.3.1 CAS

951021-03-7

2.3.2 DSSTox Substance ID

2.3.3 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
409.3 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
13
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
4
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
408.98369633 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
408.98369633 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
113 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
24
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
453
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
2
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2012.11.26)

5 Chemical Vendors

6 Patents

6.1 Depositor-Supplied Patent Identifiers

6.2 WIPO PATENTSCOPE

6.3 Chemical Co-Occurrences in Patents

7 Classification

7.1 PFAS and Fluorinated Organic Compounds in PubChem

7.2 MolGenie Organic Chemistry Ontology

8 Information Sources

CONTENTS