2-(2,2-dimethylbutanoyloxy)ethyl-trimethylazanium;methylsulfonyl(trifluoromethylsulfonyl)azanide

C13H27F3N2O6S2 — CID 158744516

IUPAC2-(2,2-dimethylbutanoyloxy)ethyl-trimethylazanium;methylsulfonyl(trifluoromethylsulfonyl)azanide
SMILESCCC(C)(C)C(=O)OCC[N+](C)(C)C.CS(=O)(=O)[N-]S(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H24NO2.C2H3F3NO4S2/c1-7-11(2,3)10(13)14-9-8-12(4,5)6;1-11(7,8)6-12(9,10)2(3,4)5/h7-9H2,1-6H3;1H3/q+1;-1
InChIKeyIMSFSGUDFMUKOJ-UHFFFAOYSA-N
MW428.50 g/mol
LogP1.84
Rot. Bonds7

About 2-(2,2-dimethylbutanoyloxy)ethyl-trimethylazanium;methylsulfonyl(trifluoromethylsulfonyl)azanide

2-(2,2-dimethylbutanoyloxy)ethyl-trimethylazanium;methylsulfonyl(trifluoromethylsulfonyl)azanide (PubChem CID 158744516) has the molecular formula C13H27F3N2O6S2 and a molecular weight of 428.50 g/mol. Its IUPAC name is 2-(2,2-dimethylbutanoyloxy)ethyl-trimethylazanium;methylsulfonyl(trifluoromethylsulfonyl)azanide.

Molecular Properties

Compound Name2-(2,2-dimethylbutanoyloxy)ethyl-trimethylazanium;methylsulfonyl(trifluoromethylsulfonyl)azanide
PubChem CID158744516
Molecular FormulaC13H27F3N2O6S2
Molecular Weight428.50 g/mol
Exact Mass428.13
IUPAC Name2-(2,2-dimethylbutanoyloxy)ethyl-trimethylazanium;methylsulfonyl(trifluoromethylsulfonyl)azanide
SMILESCCC(C)(C)C(=O)OCC[N+](C)(C)C.CS(=O)(=O)[N-]S(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H24NO2.C2H3F3NO4S2/c1-7-11(2,3)10(13)14-9-8-12(4,5)6;1-11(7,8)6-12(9,10)2(3,4)5/h7-9H2,1-6H3;1H3/q+1;-1
InChIKeyIMSFSGUDFMUKOJ-UHFFFAOYSA-N
XLogP1.84
TPSA108.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[3-(2,2-dimethylbutanoyloxy)propoxy]phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide
CID 140789669
2-methylsulfonylethyl 2,2-dimethylbutanoate
CID 118346136
2-(2,2-dimethylbutanoyloxy)ethyl-dimethyl-(3-sulfopropyl)azanium
CID 59513010
2-(2,2-dimethylbutanoyloxy)ethyl 2-(trimethylazaniumyl)ethyl phosphate;3,3-dimethylpentan-2-one
CID 159582564
2-ethylsulfonylethyl 2,2-dimethylbutanoate
CID 118346141
2-(2,2,3,3,3-pentafluoropropanoyloxy)ethyl 2,2-dimethylbutanoate
CID 87414406
bis(trifluoromethylsulfonyl)azanide;butyl(trimethyl)azanium
CID 12991988
[2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethyl]sulfonyloxidanium
CID 123275050
trimethyl-[2-(2-methylbutan-2-ylsulfanylcarbonyloxy)ethyl]azanium
CID 10539946
2-(2,2-dimethylbutanoyloxy)ethanesulfonate
CID 59639215
13-(2,2-dimethylbutanoyloxy)tridecyl 2,2-dimethylbutanoate
CID 160888963
bis(3-(2,2-dimethylbutanoyloxy)propyl-trimethylazanium);trimethyl-[3-(2-methylbutanoyloxy)propyl]azanium;trichloride
CID 160559917

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylbutanoyloxy)ethyl-trimethylazanium;methylsulfonyl(trifluoromethylsulfonyl)azanide?
The IUPAC name of 2-(2,2-dimethylbutanoyloxy)ethyl-trimethylazanium;methylsulfonyl(trifluoromethylsulfonyl)azanide (CID 158744516) is 2-(2,2-dimethylbutanoyloxy)ethyl-trimethylazanium;methylsulfonyl(trifluoromethylsulfonyl)azanide.
What is the SMILES notation for 2-(2,2-dimethylbutanoyloxy)ethyl-trimethylazanium;methylsulfonyl(trifluoromethylsulfonyl)azanide?
The canonical SMILES for 2-(2,2-dimethylbutanoyloxy)ethyl-trimethylazanium;methylsulfonyl(trifluoromethylsulfonyl)azanide is CCC(C)(C)C(=O)OCC[N+](C)(C)C.CS(=O)(=O)[N-]S(=O)(=O)C(F)(F)F.
What is the InChIKey of 2-(2,2-dimethylbutanoyloxy)ethyl-trimethylazanium;methylsulfonyl(trifluoromethylsulfonyl)azanide?
The InChIKey is IMSFSGUDFMUKOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24NO2.C2H3F3NO4S2/c1-7-11(2,3)10(13)14-9-8-12(4,5)6;1-11(7,8)6-12(9,10)2(3,4)5/h7-9H2,1-6H3;1H3/q+1;-1.
What are the key properties of 2-(2,2-dimethylbutanoyloxy)ethyl-trimethylazanium;methylsulfonyl(trifluoromethylsulfonyl)azanide?
2-(2,2-dimethylbutanoyloxy)ethyl-trimethylazanium;methylsulfonyl(trifluoromethylsulfonyl)azanide has a molecular weight of 428.50 g/mol, XLogP of 1.84, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylbutanoyloxy)ethyl-trimethylazanium;methylsulfonyl(trifluoromethylsulfonyl)azanide is sourced from PubChem (CID 158744516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).