4,4-bis(1,1,2,2,2-pentafluoroethylsulfonyl)butyl-tributylazanium

C20H34F10NO4S2+ — CID 159665095

IUPAC4,4-bis(1,1,2,2,2-pentafluoroethylsulfonyl)butyl-tributylazanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC(S(=O)(=O)C(F)(F)C(F)(F)F)S(=O)(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C20H34F10NO4S2/c1-4-7-12-31(13-8-5-2,14-9-6-3)15-10-11-16(36(32,33)19(27,28)17(21,22)23)37(34,35)20(29,30)18(24,25)26/h16H,4-15H2,1-3H3/q+1
InChIKeyMTHOKONDESUBOI-UHFFFAOYSA-N
MW606.61 g/mol
LogP6.45
Rot. Bonds17

About 4,4-bis(1,1,2,2,2-pentafluoroethylsulfonyl)butyl-tributylazanium

4,4-bis(1,1,2,2,2-pentafluoroethylsulfonyl)butyl-tributylazanium (PubChem CID 159665095) has the molecular formula C20H34F10NO4S2+ and a molecular weight of 606.61 g/mol. Its IUPAC name is 4,4-bis(1,1,2,2,2-pentafluoroethylsulfonyl)butyl-tributylazanium.

Molecular Properties

Compound Name4,4-bis(1,1,2,2,2-pentafluoroethylsulfonyl)butyl-tributylazanium
PubChem CID159665095
Molecular FormulaC20H34F10NO4S2+
Molecular Weight606.61 g/mol
Exact Mass606.18
IUPAC Name4,4-bis(1,1,2,2,2-pentafluoroethylsulfonyl)butyl-tributylazanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC(S(=O)(=O)C(F)(F)C(F)(F)F)S(=O)(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C20H34F10NO4S2/c1-4-7-12-31(13-8-5-2,14-9-6-3)15-10-11-16(36(32,33)19(27,28)17(21,22)23)37(34,35)20(29,30)18(24,25)26/h16H,4-15H2,1-3H3/q+1
InChIKeyMTHOKONDESUBOI-UHFFFAOYSA-N
XLogP6.45
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.61
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tetrabutylazanium;trifluoromethanesulfonimidate
CID 170352651
bis(trifluoromethylsulfonyl)methylsulfonyl-trifluoromethane;tetrabutylazanium
CID 159421082
sulfuric acid;tetrabutylazanium;hydroiodide
CID 175178056
1,1-bis(1,1,2,2,2-pentafluoroethylsulfonyl)hexan-3-ol
CID 88964964
diethyl(dioctadecyl)azanium;1,1,2,2,2-pentafluoroethanesulfonate
CID 19898468
cobalt(2+);bis(1,1,1,4,4,4-hexafluoro-2,3-bis(trifluoromethyl)butane-2,3-diolate);bis(tetrabutylazanium)
CID 139140540
hydrogen sulfate;tetrabutylazanium
CID 520578
sulfoazanide;tetrabutylazanium
CID 88740579
4,4-bis(1,1,2,2,2-pentafluoroethylsulfonyl)butan-2-ol
CID 88964962
1,1-bis(trifluoromethylsulfonyl)heptane;pyridine
CID 155012693
Tetrabutylammonium tris(pentafluoroethyl)triflrorophosphate
CID 45268491
butyl(trihexadecyl)azanium;hydrogen sulfate
CID 140570198

Frequently Asked Questions

What is the IUPAC name of 4,4-bis(1,1,2,2,2-pentafluoroethylsulfonyl)butyl-tributylazanium?
The IUPAC name of 4,4-bis(1,1,2,2,2-pentafluoroethylsulfonyl)butyl-tributylazanium (CID 159665095) is 4,4-bis(1,1,2,2,2-pentafluoroethylsulfonyl)butyl-tributylazanium.
What is the SMILES notation for 4,4-bis(1,1,2,2,2-pentafluoroethylsulfonyl)butyl-tributylazanium?
The canonical SMILES for 4,4-bis(1,1,2,2,2-pentafluoroethylsulfonyl)butyl-tributylazanium is CCCC[N+](CCCC)(CCCC)CCCC(S(=O)(=O)C(F)(F)C(F)(F)F)S(=O)(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of 4,4-bis(1,1,2,2,2-pentafluoroethylsulfonyl)butyl-tributylazanium?
The InChIKey is MTHOKONDESUBOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34F10NO4S2/c1-4-7-12-31(13-8-5-2,14-9-6-3)15-10-11-16(36(32,33)19(27,28)17(21,22)23)37(34,35)20(29,30)18(24,25)26/h16H,4-15H2,1-3H3/q+1.
What are the key properties of 4,4-bis(1,1,2,2,2-pentafluoroethylsulfonyl)butyl-tributylazanium?
4,4-bis(1,1,2,2,2-pentafluoroethylsulfonyl)butyl-tributylazanium has a molecular weight of 606.61 g/mol, XLogP of 6.45, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(1,1,2,2,2-pentafluoroethylsulfonyl)butyl-tributylazanium is sourced from PubChem (CID 159665095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).