azanium;[2-[[2,2-dimethyl-3-[2-methyl-2-(methylsulfonyloxymethyl)-3-(2,2,3,3,3-pentafluoropropoxy)propoxy]propoxy]methyl]-2-methyl-3-(2,2,3,3,3-pentafluoropropoxy)propyl] sulfate;methane

C26H55F10NO11S2 — CID 159581242

IUPACazanium;[2-[[2,2-dimethyl-3-[2-methyl-2-(methylsulfonyloxymethyl)-3-(2,2,3,3,3-pentafluoropropoxy)propoxy]propoxy]methyl]-2-methyl-3-(2,2,3,3,3-pentafluoropropoxy)propyl] sulfate;methane
SMILESC.C.C.C.CC(C)(COCC(C)(COCC(F)(F)C(F)(F)F)COS(C)(=O)=O)COCC(C)(COCC(F)(F)C(F)(F)F)COS(=O)(=O)[O-].[NH4+]
InChIInChI=1S/C22H36F10O11S2.4CH4.H3N/c1-16(2,6-38-8-17(3,12-42-44(5,33)34)10-40-14-19(23,24)21(27,28)29)7-39-9-18(4,13-43-45(35,36)37)11-41-15-20(25,26)22(30,31)32;;;;;/h6-15H2,1-5H3,(H,35,36,37);4*1H4;1H3
InChIKeyJJWRLQOCJZIIRL-UHFFFAOYSA-N
MW811.84 g/mol
LogP6.86
Rot. Bonds22

About azanium;[2-[[2,2-dimethyl-3-[2-methyl-2-(methylsulfonyloxymethyl)-3-(2,2,3,3,3-pentafluoropropoxy)propoxy]propoxy]methyl]-2-methyl-3-(2,2,3,3,3-pentafluoropropoxy)propyl] sulfate;methane

azanium;[2-[[2,2-dimethyl-3-[2-methyl-2-(methylsulfonyloxymethyl)-3-(2,2,3,3,3-pentafluoropropoxy)propoxy]propoxy]methyl]-2-methyl-3-(2,2,3,3,3-pentafluoropropoxy)propyl] sulfate;methane (PubChem CID 159581242) has the molecular formula C26H55F10NO11S2 and a molecular weight of 811.84 g/mol. Its IUPAC name is azanium;[2-[[2,2-dimethyl-3-[2-methyl-2-(methylsulfonyloxymethyl)-3-(2,2,3,3,3-pentafluoropropoxy)propoxy]propoxy]methyl]-2-methyl-3-(2,2,3,3,3-pentafluoropropoxy)propyl] sulfate;methane.

Molecular Properties

Compound Nameazanium;[2-[[2,2-dimethyl-3-[2-methyl-2-(methylsulfonyloxymethyl)-3-(2,2,3,3,3-pentafluoropropoxy)propoxy]propoxy]methyl]-2-methyl-3-(2,2,3,3,3-pentafluoropropoxy)propyl] sulfate;methane
PubChem CID159581242
Molecular FormulaC26H55F10NO11S2
Molecular Weight811.84 g/mol
Exact Mass811.31
IUPAC Nameazanium;[2-[[2,2-dimethyl-3-[2-methyl-2-(methylsulfonyloxymethyl)-3-(2,2,3,3,3-pentafluoropropoxy)propoxy]propoxy]methyl]-2-methyl-3-(2,2,3,3,3-pentafluoropropoxy)propyl] sulfate;methane
SMILESC.C.C.C.CC(C)(COCC(C)(COCC(F)(F)C(F)(F)F)COS(C)(=O)=O)COCC(C)(COCC(F)(F)C(F)(F)F)COS(=O)(=O)[O-].[NH4+]
InChIInChI=1S/C22H36F10O11S2.4CH4.H3N/c1-16(2,6-38-8-17(3,12-42-44(5,33)34)10-40-14-19(23,24)21(27,28)29)7-39-9-18(4,13-43-45(35,36)37)11-41-15-20(25,26)22(30,31)32;;;;;/h6-15H2,1-5H3,(H,35,36,37);4*1H4;1H3
InChIKeyJJWRLQOCJZIIRL-UHFFFAOYSA-N
XLogP6.86
TPSA183.22 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500811.84
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Analyze azanium;[2-[[2,2-dimethyl-3-[2-methyl-2-(methylsulfonyloxymethyl)-3-(2,2,3,3,3-pentafluoropropoxy)propoxy]propoxy]methyl]-2-methyl-3-(2,2,3,3,3-pentafluoropropoxy)propyl] sulfate;methane with MolForge

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Related Compounds

[2-[[3-[2-[(hydroxyazaniumyl)sulfonyloxymethyl]-2-methyl-3-(2,2,3,3,3-pentafluoropropoxy)propoxy]-2,2-dimethylpropoxy]methyl]-2-methyl-3-(2,2,3,3,3-pentafluoropropoxy)propyl] sulfate
CID 123819805
diazanium;methane;[2-methyl-4-methylsulfonyl-2-(2,2,3,3,3-pentafluoropropoxymethyl)butyl] sulfate;[2-methyl-4-methylsulfonyl-2-(2,2,2-trifluoroethoxymethyl)butyl] sulfate
CID 161017614
2-[[3-[2-(hydroxymethyl)-2-methyl-3-(2,2,3,3,3-pentafluoropropoxy)propoxy]-2,2-dimethylpropoxy]methyl]-2-methyl-3-(2,2,3,3,3-pentafluoropropoxy)propan-1-ol
CID 88552328
2-[[3-[2-(hydroxymethyl)-2-methyl-3-(2,2,3,3,3-pentafluoropropoxy)propoxy]-2,2-dimethylpropoxy]methyl]-2-methylbutan-1-ol;methane
CID 161341335
2-[[2,2-dimethyl-3-[2-methyl-2-(2,2,3,3,3-pentafluoropropoxymethyl)butoxy]propoxy]methyl]-2-methyl-3-(2,2,3,3,3-pentafluoropropoxy)propan-1-ol;methane
CID 162234172
(4-ethoxy-2,2,3,3-tetrafluorobutyl) methanesulfonate
CID 58361960
azanium;[2-(methanidyloxymethyl)-3-methoxy-2-methylpropyl] sulfate;rutherfordium
CID 169425349
[2-methyl-2-(methylsulfonyloxymethyl)butyl] methanesulfonate
CID 131856273
[2-[[3-[2-(hydroxysulfamoyloxymethyl)-2-methyl-3-(2,2,2-trifluoroethoxy)propoxy]-2,2-dimethylpropoxy]methyl]-2-methyl-3-(2,2,2-trifluoroethoxy)propyl] hydrogen sulfate
CID 87850882
dilithium;(2,2-difluoro-3-sulfonatooxypropyl) sulfate
CID 118676398
2-[[3-[2-(hydroxymethyl)-2-methyl-3-(2,2,3,3,3-pentafluoropropoxy)propoxy]-2,2-dimethylpropoxy]methyl]-2-methyl-3-(2,2,3,3,3-pentafluoropropoxy)propan-1-ol;2-[[3-[2-(hydroxymethyl)-2-methyl-3-(2,2,2-trifluoroethoxy)propoxy]-2,2-dimethylpropoxy]methyl]-2-methyl-3-(2,2,2-trifluoroethoxy)propan-1-ol;methane;2-(3,3,4,4,4-pentafluorobutoxy)ethanol
CID 158339898
azanium;[2-(hydroxymethyl)-3-methanidyloxy-2-methylpropyl] sulfate;bis(rutherfordium)
CID 159123534

Frequently Asked Questions

What is the IUPAC name of azanium;[2-[[2,2-dimethyl-3-[2-methyl-2-(methylsulfonyloxymethyl)-3-(2,2,3,3,3-pentafluoropropoxy)propoxy]propoxy]methyl]-2-methyl-3-(2,2,3,3,3-pentafluoropropoxy)propyl] sulfate;methane?
The IUPAC name of azanium;[2-[[2,2-dimethyl-3-[2-methyl-2-(methylsulfonyloxymethyl)-3-(2,2,3,3,3-pentafluoropropoxy)propoxy]propoxy]methyl]-2-methyl-3-(2,2,3,3,3-pentafluoropropoxy)propyl] sulfate;methane (CID 159581242) is azanium;[2-[[2,2-dimethyl-3-[2-methyl-2-(methylsulfonyloxymethyl)-3-(2,2,3,3,3-pentafluoropropoxy)propoxy]propoxy]methyl]-2-methyl-3-(2,2,3,3,3-pentafluoropropoxy)propyl] sulfate;methane.
What is the SMILES notation for azanium;[2-[[2,2-dimethyl-3-[2-methyl-2-(methylsulfonyloxymethyl)-3-(2,2,3,3,3-pentafluoropropoxy)propoxy]propoxy]methyl]-2-methyl-3-(2,2,3,3,3-pentafluoropropoxy)propyl] sulfate;methane?
The canonical SMILES for azanium;[2-[[2,2-dimethyl-3-[2-methyl-2-(methylsulfonyloxymethyl)-3-(2,2,3,3,3-pentafluoropropoxy)propoxy]propoxy]methyl]-2-methyl-3-(2,2,3,3,3-pentafluoropropoxy)propyl] sulfate;methane is C.C.C.C.CC(C)(COCC(C)(COCC(F)(F)C(F)(F)F)COS(C)(=O)=O)COCC(C)(COCC(F)(F)C(F)(F)F)COS(=O)(=O)[O-].[NH4+].
What is the InChIKey of azanium;[2-[[2,2-dimethyl-3-[2-methyl-2-(methylsulfonyloxymethyl)-3-(2,2,3,3,3-pentafluoropropoxy)propoxy]propoxy]methyl]-2-methyl-3-(2,2,3,3,3-pentafluoropropoxy)propyl] sulfate;methane?
The InChIKey is JJWRLQOCJZIIRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36F10O11S2.4CH4.H3N/c1-16(2,6-38-8-17(3,12-42-44(5,33)34)10-40-14-19(23,24)21(27,28)29)7-39-9-18(4,13-43-45(35,36)37)11-41-15-20(25,26)22(30,31)32;;;;;/h6-15H2,1-5H3,(H,35,36,37);4*1H4;1H3.
What are the key properties of azanium;[2-[[2,2-dimethyl-3-[2-methyl-2-(methylsulfonyloxymethyl)-3-(2,2,3,3,3-pentafluoropropoxy)propoxy]propoxy]methyl]-2-methyl-3-(2,2,3,3,3-pentafluoropropoxy)propyl] sulfate;methane?
azanium;[2-[[2,2-dimethyl-3-[2-methyl-2-(methylsulfonyloxymethyl)-3-(2,2,3,3,3-pentafluoropropoxy)propoxy]propoxy]methyl]-2-methyl-3-(2,2,3,3,3-pentafluoropropoxy)propyl] sulfate;methane has a molecular weight of 811.84 g/mol, XLogP of 6.86, 22 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for azanium;[2-[[2,2-dimethyl-3-[2-methyl-2-(methylsulfonyloxymethyl)-3-(2,2,3,3,3-pentafluoropropoxy)propoxy]propoxy]methyl]-2-methyl-3-(2,2,3,3,3-pentafluoropropoxy)propyl] sulfate;methane is sourced from PubChem (CID 159581242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).