bis(trifluoromethylsulfonyl)azanide;2-(2,3-dimethylimidazol-3-ium-1-yl)ethanol

C9H13F6N3O5S2 — CID 131742277

IUPACbis(trifluoromethylsulfonyl)azanide;2-(2,3-dimethylimidazol-3-ium-1-yl)ethanol
SMILESCc1n(CCO)cc[n+]1C.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H13N2O.C2F6NO4S2/c1-7-8(2)3-4-9(7)5-6-10;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h3-4,10H,5-6H2,1-2H3;/q+1;-1
InChIKeyMHCVLYGSKRPUEL-UHFFFAOYSA-N
MW421.34 g/mol
LogP0.67
Rot. Bonds4

About bis(trifluoromethylsulfonyl)azanide;2-(2,3-dimethylimidazol-3-ium-1-yl)ethanol

bis(trifluoromethylsulfonyl)azanide;2-(2,3-dimethylimidazol-3-ium-1-yl)ethanol (PubChem CID 131742277) has the molecular formula C9H13F6N3O5S2 and a molecular weight of 421.34 g/mol. Its IUPAC name is bis(trifluoromethylsulfonyl)azanide;2-(2,3-dimethylimidazol-3-ium-1-yl)ethanol.

Molecular Properties

Compound Namebis(trifluoromethylsulfonyl)azanide;2-(2,3-dimethylimidazol-3-ium-1-yl)ethanol
PubChem CID131742277
Molecular FormulaC9H13F6N3O5S2
Molecular Weight421.34 g/mol
Exact Mass421.02
IUPAC Namebis(trifluoromethylsulfonyl)azanide;2-(2,3-dimethylimidazol-3-ium-1-yl)ethanol
SMILESCc1n(CCO)cc[n+]1C.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H13N2O.C2F6NO4S2/c1-7-8(2)3-4-9(7)5-6-10;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h3-4,10H,5-6H2,1-2H3;/q+1;-1
InChIKeyMHCVLYGSKRPUEL-UHFFFAOYSA-N
XLogP0.67
TPSA111.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.34
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,2-Dimethyl-3-propylimidazolium bis(trifluoromethylsulfonyl)imide
CID 11750474
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-Methyl-3-propylimidazolium Bis(trifluoromethanesulfonyl)imide
CID 12040508
1-Ethyl-2,3-dimethylimidazolium triflate
CID 16210995
1-Ethyl-2,3-dimethylimidazolium Bis(trifluoromethanesulfonyl)imide
CID 21932259
Nsc-747123
CID 12040511
1-(2-Hydroxyethyl)-3-methylimidazolium Bis(trifluoromethanesulfonyl)imide
CID 12040512
1,3-Dimethylimidazolium Bis(trifluoromethanesulfonyl)imide
CID 11349411
1-Ethyl-3-methylimidazolium bis(perfluoroethylsulfonyl)imide
CID 16212470
1-Butyl-3-vinylimidazolium bis(trifluoromethylsulfonyl)imide
CID 24766550

Frequently Asked Questions

What is the IUPAC name of bis(trifluoromethylsulfonyl)azanide;2-(2,3-dimethylimidazol-3-ium-1-yl)ethanol?
The IUPAC name of bis(trifluoromethylsulfonyl)azanide;2-(2,3-dimethylimidazol-3-ium-1-yl)ethanol (CID 131742277) is bis(trifluoromethylsulfonyl)azanide;2-(2,3-dimethylimidazol-3-ium-1-yl)ethanol.
What is the SMILES notation for bis(trifluoromethylsulfonyl)azanide;2-(2,3-dimethylimidazol-3-ium-1-yl)ethanol?
The canonical SMILES for bis(trifluoromethylsulfonyl)azanide;2-(2,3-dimethylimidazol-3-ium-1-yl)ethanol is Cc1n(CCO)cc[n+]1C.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of bis(trifluoromethylsulfonyl)azanide;2-(2,3-dimethylimidazol-3-ium-1-yl)ethanol?
The InChIKey is MHCVLYGSKRPUEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N2O.C2F6NO4S2/c1-7-8(2)3-4-9(7)5-6-10;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h3-4,10H,5-6H2,1-2H3;/q+1;-1.
What are the key properties of bis(trifluoromethylsulfonyl)azanide;2-(2,3-dimethylimidazol-3-ium-1-yl)ethanol?
bis(trifluoromethylsulfonyl)azanide;2-(2,3-dimethylimidazol-3-ium-1-yl)ethanol has a molecular weight of 421.34 g/mol, XLogP of 0.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(trifluoromethylsulfonyl)azanide;2-(2,3-dimethylimidazol-3-ium-1-yl)ethanol is sourced from PubChem (CID 131742277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).