bis(trifluoromethylsulfonyl)azanide;2-(3-butylimidazol-3-ium-1-yl)ethanol;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide

C13H18F12N4O9S4 — CID 159124093

IUPACbis(trifluoromethylsulfonyl)azanide;2-(3-butylimidazol-3-ium-1-yl)ethanol;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESCCCC[n+]1ccn(CCO)c1.O=S(=O)(NS(=O)(=O)C(F)(F)F)C(F)(F)F.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H17N2O.C2HF6NO4S2.C2F6NO4S2/c1-2-3-4-10-5-6-11(9-10)7-8-12;2*3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h5-6,9,12H,2-4,7-8H2,1H3;9H;/q+1;;-1
InChIKeyKGBJSJFUZDQXMJ-UHFFFAOYSA-N
MW730.55 g/mol
LogP1.90
Rot. Bonds9

About bis(trifluoromethylsulfonyl)azanide;2-(3-butylimidazol-3-ium-1-yl)ethanol;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide

bis(trifluoromethylsulfonyl)azanide;2-(3-butylimidazol-3-ium-1-yl)ethanol;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide (PubChem CID 159124093) has the molecular formula C13H18F12N4O9S4 and a molecular weight of 730.55 g/mol. Its IUPAC name is bis(trifluoromethylsulfonyl)azanide;2-(3-butylimidazol-3-ium-1-yl)ethanol;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide.

Molecular Properties

Compound Namebis(trifluoromethylsulfonyl)azanide;2-(3-butylimidazol-3-ium-1-yl)ethanol;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
PubChem CID159124093
Molecular FormulaC13H18F12N4O9S4
Molecular Weight730.55 g/mol
Exact Mass729.98
IUPAC Namebis(trifluoromethylsulfonyl)azanide;2-(3-butylimidazol-3-ium-1-yl)ethanol;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESCCCC[n+]1ccn(CCO)c1.O=S(=O)(NS(=O)(=O)C(F)(F)F)C(F)(F)F.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H17N2O.C2HF6NO4S2.C2F6NO4S2/c1-2-3-4-10-5-6-11(9-10)7-8-12;2*3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h5-6,9,12H,2-4,7-8H2,1H3;9H;/q+1;;-1
InChIKeyKGBJSJFUZDQXMJ-UHFFFAOYSA-N
XLogP1.90
TPSA191.73 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500730.55
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

1-Hexyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide
CID 10411334
1-Butyl-2,3-dimethylimidazolium bis(trifluoromethylsulfonyl)imide
CID 11212667
1-Butyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide
CID 11258643
1-Methyl-3-propylimidazolium Bis(trifluoromethanesulfonyl)imide
CID 12040508
Nsc-747123
CID 12040511
1-(2-Hydroxyethyl)-3-methylimidazolium Bis(trifluoromethanesulfonyl)imide
CID 12040512
1-Methyl-3-pentylimidazolium bis(trifluoromethylsulfonyl)imide
CID 12184313
1-Butyl-3-vinylimidazolium bis(trifluoromethylsulfonyl)imide
CID 24766550
1-Butyl-3-ethylimidazolium bis(trifluoromethylsulfonyl)imide
CID 121235110
1-Ethyl-3-propylimidazolium bis(trifluoromethylsulfonyl)imide
CID 121235109
1-Butyl-3-methylimidazolium 1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfonate
CID 87095983
1-Butyl-3-methylimidazolium 1,1,2-trifluoro(perfluoroethoxy)ethanesulfonate
CID 87095993

Frequently Asked Questions

What is the IUPAC name of bis(trifluoromethylsulfonyl)azanide;2-(3-butylimidazol-3-ium-1-yl)ethanol;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The IUPAC name of bis(trifluoromethylsulfonyl)azanide;2-(3-butylimidazol-3-ium-1-yl)ethanol;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide (CID 159124093) is bis(trifluoromethylsulfonyl)azanide;2-(3-butylimidazol-3-ium-1-yl)ethanol;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide.
What is the SMILES notation for bis(trifluoromethylsulfonyl)azanide;2-(3-butylimidazol-3-ium-1-yl)ethanol;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The canonical SMILES for bis(trifluoromethylsulfonyl)azanide;2-(3-butylimidazol-3-ium-1-yl)ethanol;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide is CCCC[n+]1ccn(CCO)c1.O=S(=O)(NS(=O)(=O)C(F)(F)F)C(F)(F)F.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of bis(trifluoromethylsulfonyl)azanide;2-(3-butylimidazol-3-ium-1-yl)ethanol;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The InChIKey is KGBJSJFUZDQXMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N2O.C2HF6NO4S2.C2F6NO4S2/c1-2-3-4-10-5-6-11(9-10)7-8-12;2*3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h5-6,9,12H,2-4,7-8H2,1H3;9H;/q+1;;-1.
What are the key properties of bis(trifluoromethylsulfonyl)azanide;2-(3-butylimidazol-3-ium-1-yl)ethanol;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
bis(trifluoromethylsulfonyl)azanide;2-(3-butylimidazol-3-ium-1-yl)ethanol;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide has a molecular weight of 730.55 g/mol, XLogP of 1.90, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(trifluoromethylsulfonyl)azanide;2-(3-butylimidazol-3-ium-1-yl)ethanol;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide is sourced from PubChem (CID 159124093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).