diethyl-pentyl-propylazanium;trifluoro(trifluoromethylsulfonylsulfanylsulfonyl)methane

C14H28F6NO4S3+ — CID 171929799

IUPACdiethyl-pentyl-propylazanium;trifluoro(trifluoromethylsulfonylsulfanylsulfonyl)methane
SMILESCCCCC[N+](CC)(CC)CCC.O=S(=O)(SS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H28N.C2F6O4S3/c1-5-9-10-12-13(7-3,8-4)11-6-2;3-1(4,5)14(9,10)13-15(11,12)2(6,7)8/h5-12H2,1-4H3;/q+1;
InChIKeyNXMIRSNSVMXGJF-UHFFFAOYSA-N
MW484.57 g/mol
LogP4.86
Rot. Bonds10

About diethyl-pentyl-propylazanium;trifluoro(trifluoromethylsulfonylsulfanylsulfonyl)methane

diethyl-pentyl-propylazanium;trifluoro(trifluoromethylsulfonylsulfanylsulfonyl)methane (PubChem CID 171929799) has the molecular formula C14H28F6NO4S3+ and a molecular weight of 484.57 g/mol. Its IUPAC name is diethyl-pentyl-propylazanium;trifluoro(trifluoromethylsulfonylsulfanylsulfonyl)methane.

Molecular Properties

Compound Namediethyl-pentyl-propylazanium;trifluoro(trifluoromethylsulfonylsulfanylsulfonyl)methane
PubChem CID171929799
Molecular FormulaC14H28F6NO4S3+
Molecular Weight484.57 g/mol
Exact Mass484.11
IUPAC Namediethyl-pentyl-propylazanium;trifluoro(trifluoromethylsulfonylsulfanylsulfonyl)methane
SMILESCCCCC[N+](CC)(CC)CCC.O=S(=O)(SS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H28N.C2F6O4S3/c1-5-9-10-12-13(7-3,8-4)11-6-2;3-1(4,5)14(9,10)13-15(11,12)2(6,7)8/h5-12H2,1-4H3;/q+1;
InChIKeyNXMIRSNSVMXGJF-UHFFFAOYSA-N
XLogP4.86
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.57
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

diethyl(dioctadecyl)azanium;1,1,2,2,2-pentafluoroethanesulfonate
CID 19898468
bis(trifluoromethylsulfonyl)phosphane;triethyl(heptyl)azanium
CID 171922946
tetrabutylazanium;trifluoromethanesulfonimidate
CID 170352651
diethyl(dipentyl)azanium bromide
CID 87777355
dodecyl-[8-[dodecyl(diethyl)azaniumyl]octyl]-diethylazanium
CID 102081750
diethyl-di(pentadecyl)azanium
CID 14009104
diethyl-di(icosyl)azanium
CID 14009114
dodecyl-diethyl-(4-sulfobutyl)azanium
CID 57238263
hydrogen sulfate;tris-decyl(ethyl)azanium
CID 140570184
bis(trifluoromethylsulfonyl)azanide;dodecyl-ethyl-bis(2-hydroxyethyl)azanium
CID 166133392
diethyl(dioctyl)azanium fluoride
CID 19602103
diethyl-heptyl-octylazanium bromide
CID 88763250

Frequently Asked Questions

What is the IUPAC name of diethyl-pentyl-propylazanium;trifluoro(trifluoromethylsulfonylsulfanylsulfonyl)methane?
The IUPAC name of diethyl-pentyl-propylazanium;trifluoro(trifluoromethylsulfonylsulfanylsulfonyl)methane (CID 171929799) is diethyl-pentyl-propylazanium;trifluoro(trifluoromethylsulfonylsulfanylsulfonyl)methane.
What is the SMILES notation for diethyl-pentyl-propylazanium;trifluoro(trifluoromethylsulfonylsulfanylsulfonyl)methane?
The canonical SMILES for diethyl-pentyl-propylazanium;trifluoro(trifluoromethylsulfonylsulfanylsulfonyl)methane is CCCCC[N+](CC)(CC)CCC.O=S(=O)(SS(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of diethyl-pentyl-propylazanium;trifluoro(trifluoromethylsulfonylsulfanylsulfonyl)methane?
The InChIKey is NXMIRSNSVMXGJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H28N.C2F6O4S3/c1-5-9-10-12-13(7-3,8-4)11-6-2;3-1(4,5)14(9,10)13-15(11,12)2(6,7)8/h5-12H2,1-4H3;/q+1;.
What are the key properties of diethyl-pentyl-propylazanium;trifluoro(trifluoromethylsulfonylsulfanylsulfonyl)methane?
diethyl-pentyl-propylazanium;trifluoro(trifluoromethylsulfonylsulfanylsulfonyl)methane has a molecular weight of 484.57 g/mol, XLogP of 4.86, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-pentyl-propylazanium;trifluoro(trifluoromethylsulfonylsulfanylsulfonyl)methane is sourced from PubChem (CID 171929799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).