bis(2,2,2-trifluoroethylsulfonyl)azanide;1-butyl-3-methylimidazol-3-ium

C12H19F6N3O4S2 — CID 22061689

IUPACbis(2,2,2-trifluoroethylsulfonyl)azanide;1-butyl-3-methylimidazol-3-ium
SMILESCCCCn1cc[n+](C)c1.O=S(=O)(CC(F)(F)F)[N-]S(=O)(=O)CC(F)(F)F
InChIInChI=1S/C8H15N2.C4H4F6NO4S2/c1-3-4-5-10-7-6-9(2)8-10;5-3(6,7)1-16(12,13)11-17(14,15)2-4(8,9)10/h6-8H,3-5H2,1-2H3;1-2H2/q+1;-1
InChIKeyKPJGKILBCMRTSX-UHFFFAOYSA-N
MW447.42 g/mol
LogP2.26
Rot. Bonds7

About bis(2,2,2-trifluoroethylsulfonyl)azanide;1-butyl-3-methylimidazol-3-ium

bis(2,2,2-trifluoroethylsulfonyl)azanide;1-butyl-3-methylimidazol-3-ium (PubChem CID 22061689) has the molecular formula C12H19F6N3O4S2 and a molecular weight of 447.42 g/mol. Its IUPAC name is bis(2,2,2-trifluoroethylsulfonyl)azanide;1-butyl-3-methylimidazol-3-ium.

Molecular Properties

Compound Namebis(2,2,2-trifluoroethylsulfonyl)azanide;1-butyl-3-methylimidazol-3-ium
PubChem CID22061689
Molecular FormulaC12H19F6N3O4S2
Molecular Weight447.42 g/mol
Exact Mass447.07
IUPAC Namebis(2,2,2-trifluoroethylsulfonyl)azanide;1-butyl-3-methylimidazol-3-ium
SMILESCCCCn1cc[n+](C)c1.O=S(=O)(CC(F)(F)F)[N-]S(=O)(=O)CC(F)(F)F
InChIInChI=1S/C8H15N2.C4H4F6NO4S2/c1-3-4-5-10-7-6-9(2)8-10;5-3(6,7)1-16(12,13)11-17(14,15)2-4(8,9)10/h6-8H,3-5H2,1-2H3;1-2H2/q+1;-1
InChIKeyKPJGKILBCMRTSX-UHFFFAOYSA-N
XLogP2.26
TPSA91.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.42
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3-methylimidazol-3-ium;2,2,2-trifluoroethanesulfonate
CID 140652261
magnesium;1-butyl-3-methylimidazol-3-ium;hydride;trifluoromethanesulfonic acid
CID 175115848
bis(trifluoromethylsulfonyl)azanide;1-hexyl-3-methylimidazol-3-ium
CID 10411334
1-butyl-3-methylimidazol-3-ium;tetrahydrate
CID 175081123
1-methyl-3-pentylimidazol-1-ium;bis(1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide)
CID 166681147
bis(1-butyl-3-methylimidazol-3-ium);methoxymethane;sulfate
CID 175434086
1-butyl-3-methylimidazol-3-ium;1,1,2,2,3,3-hexafluoropropane-1-sulfonate
CID 87284996
1-butyl-3-methylimidazol-3-ium;chloroplatinum
CID 175008486
1-butyl-3-methylimidazol-3-ium;molecular bromine;bromide
CID 11245926
bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1-methyl-3-propylimidazol-1-ium
CID 140963555
docosakis(1-butyl-3-methylimidazol-3-ium);undecakis(fluoro-dioxido-oxo-λ5-phosphane)
CID 142702508
1-butyl-3-methylimidazol-3-ium;ethanol;hexafluorophosphate
CID 175105794

Frequently Asked Questions

What is the IUPAC name of bis(2,2,2-trifluoroethylsulfonyl)azanide;1-butyl-3-methylimidazol-3-ium?
The IUPAC name of bis(2,2,2-trifluoroethylsulfonyl)azanide;1-butyl-3-methylimidazol-3-ium (CID 22061689) is bis(2,2,2-trifluoroethylsulfonyl)azanide;1-butyl-3-methylimidazol-3-ium.
What is the SMILES notation for bis(2,2,2-trifluoroethylsulfonyl)azanide;1-butyl-3-methylimidazol-3-ium?
The canonical SMILES for bis(2,2,2-trifluoroethylsulfonyl)azanide;1-butyl-3-methylimidazol-3-ium is CCCCn1cc[n+](C)c1.O=S(=O)(CC(F)(F)F)[N-]S(=O)(=O)CC(F)(F)F.
What is the InChIKey of bis(2,2,2-trifluoroethylsulfonyl)azanide;1-butyl-3-methylimidazol-3-ium?
The InChIKey is KPJGKILBCMRTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N2.C4H4F6NO4S2/c1-3-4-5-10-7-6-9(2)8-10;5-3(6,7)1-16(12,13)11-17(14,15)2-4(8,9)10/h6-8H,3-5H2,1-2H3;1-2H2/q+1;-1.
What are the key properties of bis(2,2,2-trifluoroethylsulfonyl)azanide;1-butyl-3-methylimidazol-3-ium?
bis(2,2,2-trifluoroethylsulfonyl)azanide;1-butyl-3-methylimidazol-3-ium has a molecular weight of 447.42 g/mol, XLogP of 2.26, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2,2-trifluoroethylsulfonyl)azanide;1-butyl-3-methylimidazol-3-ium is sourced from PubChem (CID 22061689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).