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

C23H56F8N2O14S4 — CID 161017614

IUPACdiazanium;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
SMILESC.C.C.C.CC(CCS(C)(=O)=O)(COCC(F)(F)C(F)(F)F)COS(=O)(=O)[O-].CC(CCS(C)(=O)=O)(COCC(F)(F)F)COS(=O)(=O)[O-].[NH4+].[NH4+]
InChIInChI=1S/C10H17F5O7S2.C9H17F3O7S2.4CH4.2H3N/c1-8(3-4-23(2,16)17,6-22-24(18,19)20)5-21-7-9(11,12)10(13,14)15;1-8(3-4-20(2,13)14,6-19-21(15,16)17)5-18-7-9(10,11)12;;;;;;/h3-7H2,1-2H3,(H,18,19,20);3-7H2,1-2H3,(H,15,16,17);4*1H4;2*1H3
InChIKeyYUXIUUNHJBKMIQ-UHFFFAOYSA-N
MW864.95 g/mol
LogP4.90
Rot. Bonds19

About 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

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 (PubChem CID 161017614) has the molecular formula C23H56F8N2O14S4 and a molecular weight of 864.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namediazanium;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
PubChem CID161017614
Molecular FormulaC23H56F8N2O14S4
Molecular Weight864.95 g/mol
Exact Mass864.25
IUPAC Namediazanium;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
SMILESC.C.C.C.CC(CCS(C)(=O)=O)(COCC(F)(F)C(F)(F)F)COS(=O)(=O)[O-].CC(CCS(C)(=O)=O)(COCC(F)(F)F)COS(=O)(=O)[O-].[NH4+].[NH4+]
InChIInChI=1S/C10H17F5O7S2.C9H17F3O7S2.4CH4.2H3N/c1-8(3-4-23(2,16)17,6-22-24(18,19)20)5-21-7-9(11,12)10(13,14)15;1-8(3-4-20(2,13)14,6-19-21(15,16)17)5-18-7-9(10,11)12;;;;;;/h3-7H2,1-2H3,(H,18,19,20);3-7H2,1-2H3,(H,15,16,17);4*1H4;2*1H3
InChIKeyYUXIUUNHJBKMIQ-UHFFFAOYSA-N
XLogP4.90
TPSA292.60 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500864.95
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
[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
[2-methyl-3-sulfonatooxy-2-(2,2,2-trifluoroethoxy)propyl] sulfate
CID 102271265
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
dilithium;(2,2-difluoro-3-sulfonatooxypropyl) sulfate
CID 118676398
azanium;[2-(hydroxymethyl)-3-methanidyloxy-2-methylpropyl] sulfate;bis(rutherfordium)
CID 159123534
azanium;[2-(methanidyloxymethyl)-3-methoxy-2-methylpropyl] sulfate;rutherfordium
CID 169425349
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-methylsulfonyl-N-(2,2,2-trifluoroethoxy)ethanamine
CID 82721276
[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
[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfonyloxy)-2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfonyloxymethyl)-2-methylpropyl] 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-1-sulfonate
CID 87329692
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.C.C.C.CC(CCS(C)(=O)=O)(COCC(F)(F)C(F)(F)F)COS(=O)(=O)[O-].CC(CCS(C)(=O)=O)(COCC(F)(F)F)COS(=O)(=O)[O-].[NH4+].[NH4+].
What is the InChIKey of 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?
The InChIKey is YUXIUUNHJBKMIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F5O7S2.C9H17F3O7S2.4CH4.2H3N/c1-8(3-4-23(2,16)17,6-22-24(18,19)20)5-21-7-9(11,12)10(13,14)15;1-8(3-4-20(2,13)14,6-19-21(15,16)17)5-18-7-9(10,11)12;;;;;;/h3-7H2,1-2H3,(H,18,19,20);3-7H2,1-2H3,(H,15,16,17);4*1H4;2*1H3.
What are the key properties of 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?
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 has a molecular weight of 864.95 g/mol, XLogP of 4.90, 19 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161017614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).