3-(2,3-dimethylimidazol-3-ium-1-yl)propane-1,2-diol;bis(trifluoromethanesulfonamide)

C10H19F6N4O6S2+ — CID 121410364

IUPAC3-(2,3-dimethylimidazol-3-ium-1-yl)propane-1,2-diol;bis(trifluoromethanesulfonamide)
SMILESCc1n(CC(O)CO)cc[n+]1C.NS(=O)(=O)C(F)(F)F.NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H15N2O2.2CH2F3NO2S/c1-7-9(2)3-4-10(7)5-8(12)6-11;2*2-1(3,4)8(5,6)7/h3-4,8,11-12H,5-6H2,1-2H3;2*(H2,5,6,7)/q+1;;
InChIKeyMEKDOXKRZIWSGT-UHFFFAOYSA-N
MW469.41 g/mol
LogP-1.44
Rot. Bonds3

About 3-(2,3-dimethylimidazol-3-ium-1-yl)propane-1,2-diol;bis(trifluoromethanesulfonamide)

3-(2,3-dimethylimidazol-3-ium-1-yl)propane-1,2-diol;bis(trifluoromethanesulfonamide) (PubChem CID 121410364) has the molecular formula C10H19F6N4O6S2+ and a molecular weight of 469.41 g/mol. Its IUPAC name is 3-(2,3-dimethylimidazol-3-ium-1-yl)propane-1,2-diol;bis(trifluoromethanesulfonamide).

Molecular Properties

Compound Name3-(2,3-dimethylimidazol-3-ium-1-yl)propane-1,2-diol;bis(trifluoromethanesulfonamide)
PubChem CID121410364
Molecular FormulaC10H19F6N4O6S2+
Molecular Weight469.41 g/mol
Exact Mass469.06
IUPAC Name3-(2,3-dimethylimidazol-3-ium-1-yl)propane-1,2-diol;bis(trifluoromethanesulfonamide)
SMILESCc1n(CC(O)CO)cc[n+]1C.NS(=O)(=O)C(F)(F)F.NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H15N2O2.2CH2F3NO2S/c1-7-9(2)3-4-10(7)5-8(12)6-11;2*2-1(3,4)8(5,6)7/h3-4,8,11-12H,5-6H2,1-2H3;2*(H2,5,6,7)/q+1;;
InChIKeyMEKDOXKRZIWSGT-UHFFFAOYSA-N
XLogP-1.44
TPSA169.59 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.41
LogP ≤ 5-1.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(2-Hydroxyethyl)-3-methylimidazolium Bis(trifluoromethanesulfonyl)imide
CID 12040512
[1-Hydroxy-2-(3-methylimidazol-3-ium-1-yl)ethylidene]-bis(trifluoromethylsulfonyl)azanium
CID 91806327
1-Hydroxyethyl-3-methylimidazolium bis(trifluoromethanesulfonyl)imide
CID 129853537
1-(2-Hydroxyethyl)-2,3-dimethylimidazolium bis(trifluoromethanesulfonyl)amide
CID 131742277
Bis(trifluoromethylsulfonyl)azanide;2-[3-(2-hydroxyethyl)imidazol-3-ium-1-yl]ethanol
CID 139243821
1-Ethyl-3-(2-(2-methoxyethoxy)ethoxy)ethyl-2-methylimidazolium bis(trifluoromethylsulfonyl)imide
CID 129829924
1-(2-Hydroxypropyl)-3-methylimidazolium bis((trifluoromethyl)sulfonyl)imide
CID 129831390
1-Butyl-3-(2-methoxyethyl)imidazolium bistriflimide
CID 132279902
1-Butyl-3-(2-(2-ethoxyethoxy)ethyl)imidazolium bistriflimide
CID 132281047
1-(6-Hydroxyhexyl)-2,3-dimethylimidazolium bis(trifluoromethanesulfonyl)azanide
CID 132471522
1,2-Dimethyl-3-ethoxyethyl-imidazolium bis(trifluoromethylsulfonyl)imide
CID 134716446
3-(3-Propylimidazol-1-ium-1-yl)propane-1,2-diol;bis(trifluoromethanesulfonamide)
CID 87262806

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dimethylimidazol-3-ium-1-yl)propane-1,2-diol;bis(trifluoromethanesulfonamide)?
The IUPAC name of 3-(2,3-dimethylimidazol-3-ium-1-yl)propane-1,2-diol;bis(trifluoromethanesulfonamide) (CID 121410364) is 3-(2,3-dimethylimidazol-3-ium-1-yl)propane-1,2-diol;bis(trifluoromethanesulfonamide).
What is the SMILES notation for 3-(2,3-dimethylimidazol-3-ium-1-yl)propane-1,2-diol;bis(trifluoromethanesulfonamide)?
The canonical SMILES for 3-(2,3-dimethylimidazol-3-ium-1-yl)propane-1,2-diol;bis(trifluoromethanesulfonamide) is Cc1n(CC(O)CO)cc[n+]1C.NS(=O)(=O)C(F)(F)F.NS(=O)(=O)C(F)(F)F.
What is the InChIKey of 3-(2,3-dimethylimidazol-3-ium-1-yl)propane-1,2-diol;bis(trifluoromethanesulfonamide)?
The InChIKey is MEKDOXKRZIWSGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N2O2.2CH2F3NO2S/c1-7-9(2)3-4-10(7)5-8(12)6-11;2*2-1(3,4)8(5,6)7/h3-4,8,11-12H,5-6H2,1-2H3;2*(H2,5,6,7)/q+1;;.
What are the key properties of 3-(2,3-dimethylimidazol-3-ium-1-yl)propane-1,2-diol;bis(trifluoromethanesulfonamide)?
3-(2,3-dimethylimidazol-3-ium-1-yl)propane-1,2-diol;bis(trifluoromethanesulfonamide) has a molecular weight of 469.41 g/mol, XLogP of -1.44, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethylimidazol-3-ium-1-yl)propane-1,2-diol;bis(trifluoromethanesulfonamide) is sourced from PubChem (CID 121410364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).