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

C18H21F16N2O4+ — CID 20732950

IUPAC[[1,4-bis(2,2,3,3,4,4,5,5-octafluoropentoxy)-1,4-dioxobutan-2-yl]amino]methyl-trimethylazanium
SMILESC[N+](C)(C)CNC(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/C18H21F16N2O4/c1-36(2,3)7-35-8(10(38)40-6-14(25,26)18(33,34)16(29,30)12(21)22)4-9(37)39-5-13(23,24)17(31,32)15(27,28)11(19)20/h8,11-12,35H,4-7H2,1-3H3/q+1
InChIKeyAYQRTEWZMOQJNA-UHFFFAOYSA-N
MW633.34 g/mol
LogP4.43
Rot. Bonds16

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

[[1,4-bis(2,2,3,3,4,4,5,5-octafluoropentoxy)-1,4-dioxobutan-2-yl]amino]methyl-trimethylazanium (PubChem CID 20732950) has the molecular formula C18H21F16N2O4+ and a molecular weight of 633.34 g/mol. Its IUPAC name is [[1,4-bis(2,2,3,3,4,4,5,5-octafluoropentoxy)-1,4-dioxobutan-2-yl]amino]methyl-trimethylazanium.

Molecular Properties

Compound Name[[1,4-bis(2,2,3,3,4,4,5,5-octafluoropentoxy)-1,4-dioxobutan-2-yl]amino]methyl-trimethylazanium
PubChem CID20732950
Molecular FormulaC18H21F16N2O4+
Molecular Weight633.34 g/mol
Exact Mass633.12
IUPAC Name[[1,4-bis(2,2,3,3,4,4,5,5-octafluoropentoxy)-1,4-dioxobutan-2-yl]amino]methyl-trimethylazanium
SMILESC[N+](C)(C)CNC(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/C18H21F16N2O4/c1-36(2,3)7-35-8(10(38)40-6-14(25,26)18(33,34)16(29,30)12(21)22)4-9(37)39-5-13(23,24)17(31,32)15(27,28)11(19)20/h8,11-12,35H,4-7H2,1-3H3/q+1
InChIKeyAYQRTEWZMOQJNA-UHFFFAOYSA-N
XLogP4.43
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.34
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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 [[1,4-bis(2,2,3,3,4,4,5,5-octafluoropentoxy)-1,4-dioxobutan-2-yl]amino]methyl-trimethylazanium?
The IUPAC name of [[1,4-bis(2,2,3,3,4,4,5,5-octafluoropentoxy)-1,4-dioxobutan-2-yl]amino]methyl-trimethylazanium (CID 20732950) is [[1,4-bis(2,2,3,3,4,4,5,5-octafluoropentoxy)-1,4-dioxobutan-2-yl]amino]methyl-trimethylazanium.
What is the SMILES notation for [[1,4-bis(2,2,3,3,4,4,5,5-octafluoropentoxy)-1,4-dioxobutan-2-yl]amino]methyl-trimethylazanium?
The canonical SMILES for [[1,4-bis(2,2,3,3,4,4,5,5-octafluoropentoxy)-1,4-dioxobutan-2-yl]amino]methyl-trimethylazanium is C[N+](C)(C)CNC(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 [[1,4-bis(2,2,3,3,4,4,5,5-octafluoropentoxy)-1,4-dioxobutan-2-yl]amino]methyl-trimethylazanium?
The InChIKey is AYQRTEWZMOQJNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F16N2O4/c1-36(2,3)7-35-8(10(38)40-6-14(25,26)18(33,34)16(29,30)12(21)22)4-9(37)39-5-13(23,24)17(31,32)15(27,28)11(19)20/h8,11-12,35H,4-7H2,1-3H3/q+1.
What are the key properties of [[1,4-bis(2,2,3,3,4,4,5,5-octafluoropentoxy)-1,4-dioxobutan-2-yl]amino]methyl-trimethylazanium?
[[1,4-bis(2,2,3,3,4,4,5,5-octafluoropentoxy)-1,4-dioxobutan-2-yl]amino]methyl-trimethylazanium has a molecular weight of 633.34 g/mol, XLogP of 4.43, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[1,4-bis(2,2,3,3,4,4,5,5-octafluoropentoxy)-1,4-dioxobutan-2-yl]amino]methyl-trimethylazanium is sourced from PubChem (CID 20732950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).