tetrabutylazanium;trifluoromethanesulfonimidate

C17H37F3N2O2S — CID 170352651

IUPACtetrabutylazanium;trifluoromethanesulfonimidate
SMILESCCCC[N+](CCCC)(CCCC)CCCC.[H]N=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C16H36N.CH2F3NO2S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;2-1(3,4)8(5,6)7/h5-16H2,1-4H3;(H2,5,6,7)/q+1;/p-1
InChIKeyNJMDIGASXMBVMM-UHFFFAOYSA-M
MW390.56 g/mol
LogP5.69
Rot. Bonds12

About tetrabutylazanium;trifluoromethanesulfonimidate

tetrabutylazanium;trifluoromethanesulfonimidate (PubChem CID 170352651) has the molecular formula C17H37F3N2O2S and a molecular weight of 390.56 g/mol. Its IUPAC name is tetrabutylazanium;trifluoromethanesulfonimidate.

Molecular Properties

Compound Nametetrabutylazanium;trifluoromethanesulfonimidate
PubChem CID170352651
Molecular FormulaC17H37F3N2O2S
Molecular Weight390.56 g/mol
Exact Mass390.25
IUPAC Nametetrabutylazanium;trifluoromethanesulfonimidate
SMILESCCCC[N+](CCCC)(CCCC)CCCC.[H]N=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C16H36N.CH2F3NO2S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;2-1(3,4)8(5,6)7/h5-16H2,1-4H3;(H2,5,6,7)/q+1;/p-1
InChIKeyNJMDIGASXMBVMM-UHFFFAOYSA-M
XLogP5.69
TPSA63.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.56
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

hydrogen sulfate;tetrabutylazanium
CID 520578
butyl(trihexadecyl)azanium;hydrogen sulfate
CID 140570198
bis(trifluoromethylsulfonyl)methylsulfonyl-trifluoromethane;tetrabutylazanium
CID 159421082
fluoro sulfate;tetrabutylazanium
CID 87072761
sulfuric acid;tetrabutylazanium;hydroiodide
CID 175178056
diethyl(dioctadecyl)azanium;1,1,2,2,2-pentafluoroethanesulfonate
CID 19898468
1-octylpyrrole;tetrabutylazanium;trifluoromethanesulfonate
CID 22311736
sulfoazanide;tetrabutylazanium
CID 88740579
bis(tetrabutylazanium);carbonate
CID 14746847
hydrogen sulfate;hydroxy sulfate;pentakis(tetrabutylazanium);sulfate
CID 11115952
diethyl-pentyl-propylazanium;trifluoro(trifluoromethylsulfonylsulfanylsulfonyl)methane
CID 171929799
tetrakis(N-[3,5-bis(trifluoromethyl)phenyl]sulfamate);tetrakis(tetrabutylazanium)
CID 139182956

Frequently Asked Questions

What is the IUPAC name of tetrabutylazanium;trifluoromethanesulfonimidate?
The IUPAC name of tetrabutylazanium;trifluoromethanesulfonimidate (CID 170352651) is tetrabutylazanium;trifluoromethanesulfonimidate.
What is the SMILES notation for tetrabutylazanium;trifluoromethanesulfonimidate?
The canonical SMILES for tetrabutylazanium;trifluoromethanesulfonimidate is CCCC[N+](CCCC)(CCCC)CCCC.[H]N=S(=O)([O-])C(F)(F)F.
What is the InChIKey of tetrabutylazanium;trifluoromethanesulfonimidate?
The InChIKey is NJMDIGASXMBVMM-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H36N.CH2F3NO2S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;2-1(3,4)8(5,6)7/h5-16H2,1-4H3;(H2,5,6,7)/q+1;/p-1.
What are the key properties of tetrabutylazanium;trifluoromethanesulfonimidate?
tetrabutylazanium;trifluoromethanesulfonimidate has a molecular weight of 390.56 g/mol, XLogP of 5.69, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tetrabutylazanium;trifluoromethanesulfonimidate is sourced from PubChem (CID 170352651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).