1-Ethyl-2,3-dimethylimidazolium Bis(trifluoromethanesulfonyl)imide

CAS 174899-90-2  ·  C₉H₁₃F₆N₃O₄S₂  ·  MW 405.3 g/mol

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3D-model 1-Ethyl-2,3-dimethylimidazolium Bis(trifluoromethanesulfonyl)imide, CAS 174899-90-2, molecuulformule C₉H₁₃F₆N₃O₄S₂, molaire massa 405.3 g/mol

Modelweergaven

  • 1-Ethyl-2,3-dimethylimidazolium Bis(trifluoromethanesulfonyl)imide (CAS 174899-90-2) – 3D-bal-en-stokmodel, MolGod Viewer
    3D-bal-en-stokmodel
  • 1-Ethyl-2,3-dimethylimidazolium Bis(trifluoromethanesulfonyl)imide (CAS 174899-90-2) – 3D-skeletmodel, MolGod Viewer
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  • 1-Ethyl-2,3-dimethylimidazolium Bis(trifluoromethanesulfonyl)imide (CAS 174899-90-2) – 3D-ruimtevullend model, MolGod Viewer
    3D-ruimtevullend model
  • 1-Ethyl-2,3-dimethylimidazolium Bis(trifluoromethanesulfonyl)imide (CAS 174899-90-2) – 2D-structuur, MolGod Viewer
    2D-structuur

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Over 1-Ethyl-2,3-dimethylimidazolium Bis(trifluoromethanesulfonyl)imide

1-Ethyl-2,3-dimethylimidazolium Bis(trifluoromethanesulfonyl)imide is een chemische verbinding, geregistreerd onder nummer CAS 174899-90-2, met de brutoformule C₉H₁₃F₆N₃O₄S₂, en een molaire massa van 405.3 g/mol.

Het molecuul bevat 37 atomen verbonden door 36 chemische bindingen. De volledige systematische IUPAC-naam van deze verbinding is bis(trifluoromethylsulfonyl)azanide;1-ethyl-2,3-dimethylimidazol-3-ium. Het interactieve 3D-model hierboven toont de ruimtelijke rangschikking van de atomen — u kunt het met de muis draaien, met het scrollwiel inzoomen en schakelen tussen de weergavemodi skelet / Ball & Stick / Space Fill.

Wat de fysisch-chemische eigenschappen betreft, polair oppervlak PSA = 94.9 Ų, 0 donoren en 11 waterstofbrugacceptoren. Deze parameters zijn cruciaal bij de beoordeling van de biobeschikbaarheid en de interactie met biomoleculen.

De chemische gegevens voor deze verbinding zijn afkomstig van PubChem (NIH NLM NCBI), een van de grootste chemische databanken ter wereld. Alle informatie wordt automatisch bijgewerkt en verrijkt met vertalingen van GHS-gevarenaanduidingen conform de CLP-verordening (EG 1272/2008). Het interactieve 3D-model en de beelden van de viewer zijn auteursrechtelijk beschermd (© MolGod.org) — gebruiksvoorwaarden: molgod.org/copyright/.

Fysisch-chemische eigenschappen
Molecular formulaC₉H₁₃F₆N₃O₄S₂
Molar mass405.3 g/mol
IUPACbis(trifluoromethylsulfonyl)azanide;1-ethyl-2,3-dimethylimidazol-3-ium
SMILESCCN1C=C[N+](=C1C)C.C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F
InChIKeyXDJYSDBSJWNTQT-UHFFFAOYSA-N
logP (XLogP3)—
PSA94.9 Ų
HBD / HBA0 / 11
PubChem CIDCID 21932259 ↗
GHS-veiligheid

Signaalwoord: Waarschuwing

GHS07
GHS07
Wetenschappelijke literatuur

Related literature

1 articles · 1 open access · Sources: PubMed, OpenAlex, Semantic Scholar

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Data from PubMed (NIH NLM), OpenAlex (CC0), Semantic Scholar (AI2). AI Summary generated by Semantic Scholar TLDR. Articles marked with require paid access.

Synoniemen
1-Ethyl-2,3-dimethylimidazolium Bis(trifluoromethanesulfonyl)imide · RefChem:432362 · 680-128-7 · 174899-90-2 · MFCD10566900 · 1-ethyl-2,3-dimethylimidazolium bis((trifluoromethyl)sulfonyl)imide · bis(trifluoromethylsulfonyl)azanide;1-ethyl-2,3-dimethylimidazol-3-ium · 1-Ethyl-2,3-dimethylimidazolium bis(trifluoromethylsulfonyl)imide · SY105946 · bis((trifluoromethyl)sulfonyl)imide · T71931 · C9H13F6N3O4S2 · 1-ethyl-2,3-dimethyl-1H-imidazol-3-ium bis((trifluoromethyl)sulfonyl)amide · 1-Ethyl-2,3-dimethyl-1H-imidazol-3-ium Bis[(trifluoromethyl)sulfonyl]amide · XDJYSDBSJWNTQT-UHFFFAOYSA-N
Gegevensbronnen
Gerelateerde moleculen
📜 Licentie en herkomstPREDICTED MODEL · NOT VERIFIEDMolGod_License_1
PREDICTED MODEL — NOT VERIFIED
computed by MolGod Scientific · experimental feature (beta) · may contain errors
ILLUSTRATIVE FRAGMENT ARRANGEMENT — relative positions are not structural data

No source 3-D conformer was available to MolGod for this substance. MolGod Scientific computed this geometry from the structural formula with RDKit 2026.03.6 (ETKDGv3 conformer generation, MMFF94 force-field optimisation; lowest-energy converged conformer of a fixed-seed set). It is not a measured structure, it does not come from PubChem, and it has not been compared with experimental data. It shows one possible conformation.

This substance consists of 2 separate components (for example ions). Each component was computed separately; they are arranged radially around a layout anchor for visualisation only (at least 3.0 Å apart). Their relative positions are not a crystal structure, coordination geometry, ionic contacts or any experimentally determined arrangement.

Methods and references
  1. RDKit: Open-source cheminformatics, version 2026.03.6. Zenodo. doi:10.5281/zenodo.22140358 (all versions: doi:10.5281/zenodo.591637)
  2. Riniker S, Landrum GA. Better Informed Distance Geometry: Using What We Know To Improve Conformation Generation. J. Chem. Inf. Model. 2015, 55, 2562-2574. doi:10.1021/acs.jcim.5b00654
  3. Wang S, Witek J, Landrum GA, Riniker S. Improving Conformer Generation for Small Rings and Macrocycles Based on Distance Geometry and Experimental Torsional-Angle Preferences. J. Chem. Inf. Model. 2020, 60, 2044-2058. doi:10.1021/acs.jcim.0c00025
  4. Halgren TA. Merck molecular force field. I. Basis, form, scope, parameterization, and performance of MMFF94. J. Comput. Chem. 1996, 17, 490-519. doi:10.1002/(SICI)1096-987X(199604)17:5/6<490::AID-JCC1>3.0.CO;2-P
  5. Tosco P, Stiefl N, Landrum G. Bringing the MMFF force field to the RDKit: implementation and validation. J. Cheminform. 2014, 6, 37. doi:10.1186/s13321-014-0037-3
  6. Heller SR, McNaught A, Pletnev I, Stein S, Tchekhovskoi D. InChI, the IUPAC International Chemical Identifier. J. Cheminform. 2015, 7, 23. doi:10.1186/s13321-015-0068-4
  7. Kim S, Chen J, Cheng T, et al. PubChem 2025 update. Nucleic Acids Res. 2025, 53, D1516-D1525. doi:10.1093/nar/gkae1059 Compound record: https://pubchem.ncbi.nlm.nih.gov/compound/21932259
  8. Bolton EE, Kim S, Bryant SH. PubChem3D: Conformer generation. J. Cheminform. 2011, 3, 4. doi:10.1186/1758-2946-3-4 (cited for contrast: no source 3-D conformer was available to MolGod for this record)
1-Ethyl-2,3-dimethylimidazolium Bis(trifluoromethanesulfonyl)imide (CAS 174899-90-2), C₉H₁₃F₆N₃O₄S₂ - 3D ball-and-stick molecular model, engraved element symbols (C H F N O S), MolGod STL previewAfbeelding downloaden

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1-Ethyl-2,3-dimethylimidazolium Bis(trifluoromethanesulfonyl)imide (CAS 174899-90-2), C₉H₁₃F₆N₃O₄S₂ - 3D ball-and-stick molecular model, MolGod STL previewAfbeelding downloaden

MG-STL-174899-90-2-NORMAL · 15,872 △ · 775 KB · SHA-256 a07bf1940637bd6c

3D-model downloaden

Model
1-Ethyl-2,3-dimethylimidazolium Bis(trifluoromethanesulfonyl)imide · 174899-90-2
InChIKey
XDJYSDBSJWNTQT-UHFFFAOYSA-N
Licentie
CC BY-SA 4.0 International (bronrechten onbepaald — nog niet verleend)
Naamsvermelding
MolGod Scientific — 1-Ethyl-2,3-dimethylimidazolium Bis(trifluoromethanesulfonyl)imide (CAS 174899-90-2)
Licentie- en herkomstrecord
1-Ethyl-2,3-dimethylimidazolium Bis(trifluoromethanesulfonyl)imide (CAS 174899-90-2) →
MolGod-molecuulrecord
1-Ethyl-2,3-dimethylimidazolium Bis(trifluoromethanesulfonyl)imide →
Brongegevens
PubChem CID 21932259 ↗
Modelinformatie
STL gegenereerd door MolGod · MolGod STL Exporter build 48804cd20b0d · gegenereerd op 2026-10-14
SHA-256 (STL)
a07bf1940637bd6cd3088d358d6470c7ca62dd6fff998ca3244c6f4b97b96933
MD5 (STL)
7504debb9678ce79ca655e450a6474d6
Model-identificatie
MG-STL-174899-90-2
Transformatie
MolGod Scientific bal-en-staafmodel
Wijzigingen
PREDICTED geometry computed by MolGod Scientific (RDKit), NOT verified; rendered as a triangulated mesh.
Wikimedia Commons
nog niet gepubliceerd

Deze licentie geldt voor de door MolGod gemaakte STL-mesh, niet automatisch voor bronmateriaal van derden.

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