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

C11H17F6N3O5S2 — CID 140608903

IUPACbis(trifluoromethylsulfonyl)azanide;2-(3-butylimidazol-3-ium-1-yl)ethanol
SMILESCCCC[n+]1ccn(CCO)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H17N2O.C2F6NO4S2/c1-2-3-4-10-5-6-11(9-10)7-8-12;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h5-6,9,12H,2-4,7-8H2,1H3;/q+1;-1
InChIKeyXBOGLSBCESZFHI-UHFFFAOYSA-N
MW449.40 g/mol
LogP1.63
Rot. Bonds7

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

bis(trifluoromethylsulfonyl)azanide;2-(3-butylimidazol-3-ium-1-yl)ethanol (PubChem CID 140608903) has the molecular formula C11H17F6N3O5S2 and a molecular weight of 449.40 g/mol. Its IUPAC name is bis(trifluoromethylsulfonyl)azanide;2-(3-butylimidazol-3-ium-1-yl)ethanol.

Molecular Properties

Compound Namebis(trifluoromethylsulfonyl)azanide;2-(3-butylimidazol-3-ium-1-yl)ethanol
PubChem CID140608903
Molecular FormulaC11H17F6N3O5S2
Molecular Weight449.40 g/mol
Exact Mass449.05
IUPAC Namebis(trifluoromethylsulfonyl)azanide;2-(3-butylimidazol-3-ium-1-yl)ethanol
SMILESCCCC[n+]1ccn(CCO)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H17N2O.C2F6NO4S2/c1-2-3-4-10-5-6-11(9-10)7-8-12;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h5-6,9,12H,2-4,7-8H2,1H3;/q+1;-1
InChIKeyXBOGLSBCESZFHI-UHFFFAOYSA-N
XLogP1.63
TPSA111.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.40
LogP ≤ 51.63
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-Hexyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide
CID 10411334
1-Decyl-3-methylimidazolium bis(trifluoromethanesulfonyl)imide
CID 12040509
1-Methyl-3-n-octylimidazolium Bis(trifluoromethanesulfonyl)imide
CID 12184591
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-Heptyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide
CID 12184590
1-Methyl-3-octadecylimidazolium bis(trifluoromethylsulfonyl)imide
CID 46191760
1-Dodecyl-3-methylimidazolium Bis(trifluoromethanesulfonyl)imide
CID 53316407
1-Hexadecyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide
CID 60196375
1-Methyl-3-tetradecylimidazolium bis(trifluoromethylsulfonyl)imide
CID 60196379

Frequently Asked Questions

What is the IUPAC name of bis(trifluoromethylsulfonyl)azanide;2-(3-butylimidazol-3-ium-1-yl)ethanol?
The IUPAC name of bis(trifluoromethylsulfonyl)azanide;2-(3-butylimidazol-3-ium-1-yl)ethanol (CID 140608903) is bis(trifluoromethylsulfonyl)azanide;2-(3-butylimidazol-3-ium-1-yl)ethanol.
What is the SMILES notation for bis(trifluoromethylsulfonyl)azanide;2-(3-butylimidazol-3-ium-1-yl)ethanol?
The canonical SMILES for bis(trifluoromethylsulfonyl)azanide;2-(3-butylimidazol-3-ium-1-yl)ethanol is CCCC[n+]1ccn(CCO)c1.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?
The InChIKey is XBOGLSBCESZFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N2O.C2F6NO4S2/c1-2-3-4-10-5-6-11(9-10)7-8-12;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h5-6,9,12H,2-4,7-8H2,1H3;/q+1;-1.
What are the key properties of bis(trifluoromethylsulfonyl)azanide;2-(3-butylimidazol-3-ium-1-yl)ethanol?
bis(trifluoromethylsulfonyl)azanide;2-(3-butylimidazol-3-ium-1-yl)ethanol has a molecular weight of 449.40 g/mol, XLogP of 1.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(trifluoromethylsulfonyl)azanide;2-(3-butylimidazol-3-ium-1-yl)ethanol is sourced from PubChem (CID 140608903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).