2-[[1,4-bis(2,2,3,3,4,4,5,5-octafluoropentoxy)-1,4-dioxobutan-2-yl]amino]ethyl-trimethylazanium

C19H23F16N2O4+ — CID 20768662

IUPAC2-[[1,4-bis(2,2,3,3,4,4,5,5-octafluoropentoxy)-1,4-dioxobutan-2-yl]amino]ethyl-trimethylazanium
SMILESC[N+](C)(C)CCNC(CC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C19H23F16N2O4/c1-37(2,3)5-4-36-9(11(39)41-8-15(26,27)19(34,35)17(30,31)13(22)23)6-10(38)40-7-14(24,25)18(32,33)16(28,29)12(20)21/h9,12-13,36H,4-8H2,1-3H3/q+1
InChIKeyFLMYAOGFKGYMGI-UHFFFAOYSA-N
MW647.37 g/mol
LogP4.47
Rot. Bonds17

About 2-[[1,4-bis(2,2,3,3,4,4,5,5-octafluoropentoxy)-1,4-dioxobutan-2-yl]amino]ethyl-trimethylazanium

2-[[1,4-bis(2,2,3,3,4,4,5,5-octafluoropentoxy)-1,4-dioxobutan-2-yl]amino]ethyl-trimethylazanium (PubChem CID 20768662) has the molecular formula C19H23F16N2O4+ and a molecular weight of 647.37 g/mol. Its IUPAC name is 2-[[1,4-bis(2,2,3,3,4,4,5,5-octafluoropentoxy)-1,4-dioxobutan-2-yl]amino]ethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[1,4-bis(2,2,3,3,4,4,5,5-octafluoropentoxy)-1,4-dioxobutan-2-yl]amino]ethyl-trimethylazanium
PubChem CID20768662
Molecular FormulaC19H23F16N2O4+
Molecular Weight647.37 g/mol
Exact Mass647.14
IUPAC Name2-[[1,4-bis(2,2,3,3,4,4,5,5-octafluoropentoxy)-1,4-dioxobutan-2-yl]amino]ethyl-trimethylazanium
SMILESC[N+](C)(C)CCNC(CC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C19H23F16N2O4/c1-37(2,3)5-4-36-9(11(39)41-8-15(26,27)19(34,35)17(30,31)13(22)23)6-10(38)40-7-14(24,25)18(32,33)16(28,29)12(20)21/h9,12-13,36H,4-8H2,1-3H3/q+1
InChIKeyFLMYAOGFKGYMGI-UHFFFAOYSA-N
XLogP4.47
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.37
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[1,4-bis(2,2,3,3,4,4,5,5-octafluoropentoxy)-1,4-dioxobutan-2-yl]amino]ethyl-trimethylazanium?
The IUPAC name of 2-[[1,4-bis(2,2,3,3,4,4,5,5-octafluoropentoxy)-1,4-dioxobutan-2-yl]amino]ethyl-trimethylazanium (CID 20768662) is 2-[[1,4-bis(2,2,3,3,4,4,5,5-octafluoropentoxy)-1,4-dioxobutan-2-yl]amino]ethyl-trimethylazanium.
What is the SMILES notation for 2-[[1,4-bis(2,2,3,3,4,4,5,5-octafluoropentoxy)-1,4-dioxobutan-2-yl]amino]ethyl-trimethylazanium?
The canonical SMILES for 2-[[1,4-bis(2,2,3,3,4,4,5,5-octafluoropentoxy)-1,4-dioxobutan-2-yl]amino]ethyl-trimethylazanium is C[N+](C)(C)CCNC(CC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 2-[[1,4-bis(2,2,3,3,4,4,5,5-octafluoropentoxy)-1,4-dioxobutan-2-yl]amino]ethyl-trimethylazanium?
The InChIKey is FLMYAOGFKGYMGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F16N2O4/c1-37(2,3)5-4-36-9(11(39)41-8-15(26,27)19(34,35)17(30,31)13(22)23)6-10(38)40-7-14(24,25)18(32,33)16(28,29)12(20)21/h9,12-13,36H,4-8H2,1-3H3/q+1.
What are the key properties of 2-[[1,4-bis(2,2,3,3,4,4,5,5-octafluoropentoxy)-1,4-dioxobutan-2-yl]amino]ethyl-trimethylazanium?
2-[[1,4-bis(2,2,3,3,4,4,5,5-octafluoropentoxy)-1,4-dioxobutan-2-yl]amino]ethyl-trimethylazanium has a molecular weight of 647.37 g/mol, XLogP of 4.47, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1,4-bis(2,2,3,3,4,4,5,5-octafluoropentoxy)-1,4-dioxobutan-2-yl]amino]ethyl-trimethylazanium is sourced from PubChem (CID 20768662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).