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

C20H25F16N2O4+ — CID 20732956

IUPAC3-[[1,4-bis(2,2,3,3,4,4,5,5-octafluoropentoxy)-1,4-dioxobutan-2-yl]amino]propyl-trimethylazanium
SMILESC[N+](C)(C)CCCNC(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/C20H25F16N2O4/c1-38(2,3)6-4-5-37-10(12(40)42-9-16(27,28)20(35,36)18(31,32)14(23)24)7-11(39)41-8-15(25,26)19(33,34)17(29,30)13(21)22/h10,13-14,37H,4-9H2,1-3H3/q+1
InChIKeyWOCURRHWRAFXFC-UHFFFAOYSA-N
MW661.40 g/mol
LogP4.86
Rot. Bonds18

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

3-[[1,4-bis(2,2,3,3,4,4,5,5-octafluoropentoxy)-1,4-dioxobutan-2-yl]amino]propyl-trimethylazanium (PubChem CID 20732956) has the molecular formula C20H25F16N2O4+ and a molecular weight of 661.40 g/mol. Its IUPAC name is 3-[[1,4-bis(2,2,3,3,4,4,5,5-octafluoropentoxy)-1,4-dioxobutan-2-yl]amino]propyl-trimethylazanium.

Molecular Properties

Compound Name3-[[1,4-bis(2,2,3,3,4,4,5,5-octafluoropentoxy)-1,4-dioxobutan-2-yl]amino]propyl-trimethylazanium
PubChem CID20732956
Molecular FormulaC20H25F16N2O4+
Molecular Weight661.40 g/mol
Exact Mass661.16
IUPAC Name3-[[1,4-bis(2,2,3,3,4,4,5,5-octafluoropentoxy)-1,4-dioxobutan-2-yl]amino]propyl-trimethylazanium
SMILESC[N+](C)(C)CCCNC(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/C20H25F16N2O4/c1-38(2,3)6-4-5-37-10(12(40)42-9-16(27,28)20(35,36)18(31,32)14(23)24)7-11(39)41-8-15(25,26)19(33,34)17(29,30)13(21)22/h10,13-14,37H,4-9H2,1-3H3/q+1
InChIKeyWOCURRHWRAFXFC-UHFFFAOYSA-N
XLogP4.86
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500661.40
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[[1,4-Bis(2,2,3,3,4,4,5,5-octafluoropentoxy)-1,4-dioxobutan-2-yl]amino]methyl-trimethylazanium
CID 20732950
2-[[1,4-Bis(2,2,3,3,4,4,5,5-octafluoropentoxy)-1,4-dioxobutan-2-yl]amino]ethyl-trimethylazanium
CID 20768662
2-[2-[[1,4-Bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-1,4-dioxobutan-2-yl]amino]ethyl-dimethylazaniumyl]acetate
CID 20783150
2-[[1,4-Bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-1,4-dioxobutan-2-yl]amino]ethyl-(carboxymethyl)-dimethylazanium
CID 20783151
2-[3-[[1,4-Bis(8-fluorooctoxy)-1,4-dioxobutan-2-yl]amino]propyl-dimethylazaniumyl]acetate
CID 20783172
3-[[1,4-Bis(8-fluorooctoxy)-1,4-dioxobutan-2-yl]amino]propyl-(carboxymethyl)-dimethylazanium
CID 20783173
[[1,4-Dioxo-1,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)butan-2-yl]amino]methyl-trimethylazanium
CID 21057580
[3-[[1,4-Bis(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]-trimethylazanium
CID 21057590
2-[[4-Methoxy-1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]amino]ethyl-trimethylazanium
CID 21057599
3-[[4-Methoxy-1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]amino]propyl-trimethylazanium
CID 21057606
2-[2-(Dimethylamino)ethylamino]succinic acid bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl) ester
CID 22630686
2-[2-[[4-(6-Fluorohexoxy)-1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]amino]ethyl-dimethylazaniumyl]acetate
CID 58621821

Frequently Asked Questions

What is the IUPAC name of 3-[[1,4-bis(2,2,3,3,4,4,5,5-octafluoropentoxy)-1,4-dioxobutan-2-yl]amino]propyl-trimethylazanium?
The IUPAC name of 3-[[1,4-bis(2,2,3,3,4,4,5,5-octafluoropentoxy)-1,4-dioxobutan-2-yl]amino]propyl-trimethylazanium (CID 20732956) is 3-[[1,4-bis(2,2,3,3,4,4,5,5-octafluoropentoxy)-1,4-dioxobutan-2-yl]amino]propyl-trimethylazanium.
What is the SMILES notation for 3-[[1,4-bis(2,2,3,3,4,4,5,5-octafluoropentoxy)-1,4-dioxobutan-2-yl]amino]propyl-trimethylazanium?
The canonical SMILES for 3-[[1,4-bis(2,2,3,3,4,4,5,5-octafluoropentoxy)-1,4-dioxobutan-2-yl]amino]propyl-trimethylazanium is C[N+](C)(C)CCCNC(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 3-[[1,4-bis(2,2,3,3,4,4,5,5-octafluoropentoxy)-1,4-dioxobutan-2-yl]amino]propyl-trimethylazanium?
The InChIKey is WOCURRHWRAFXFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F16N2O4/c1-38(2,3)6-4-5-37-10(12(40)42-9-16(27,28)20(35,36)18(31,32)14(23)24)7-11(39)41-8-15(25,26)19(33,34)17(29,30)13(21)22/h10,13-14,37H,4-9H2,1-3H3/q+1.
What are the key properties of 3-[[1,4-bis(2,2,3,3,4,4,5,5-octafluoropentoxy)-1,4-dioxobutan-2-yl]amino]propyl-trimethylazanium?
3-[[1,4-bis(2,2,3,3,4,4,5,5-octafluoropentoxy)-1,4-dioxobutan-2-yl]amino]propyl-trimethylazanium has a molecular weight of 661.40 g/mol, XLogP of 4.86, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1,4-bis(2,2,3,3,4,4,5,5-octafluoropentoxy)-1,4-dioxobutan-2-yl]amino]propyl-trimethylazanium is sourced from PubChem (CID 20732956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).