2-[[4-methoxy-1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]amino]ethyl-trimethylazanium

C16H24F9N2O4+ — CID 21057599

IUPAC2-[[4-methoxy-1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]amino]ethyl-trimethylazanium
SMILESCOC(=O)CC(NCC[N+](C)(C)C)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H24F9N2O4/c1-27(2,3)7-6-26-10(9-11(28)30-4)12(29)31-8-5-13(17,18)14(19,20)15(21,22)16(23,24)25/h10,26H,5-9H2,1-4H3/q+1
InChIKeyLMXQJWVYZUUJBZ-UHFFFAOYSA-N
MW479.36 g/mol
LogP2.62
Rot. Bonds12

About 2-[[4-methoxy-1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]amino]ethyl-trimethylazanium

2-[[4-methoxy-1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]amino]ethyl-trimethylazanium (PubChem CID 21057599) has the molecular formula C16H24F9N2O4+ and a molecular weight of 479.36 g/mol. Its IUPAC name is 2-[[4-methoxy-1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]amino]ethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[4-methoxy-1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]amino]ethyl-trimethylazanium
PubChem CID21057599
Molecular FormulaC16H24F9N2O4+
Molecular Weight479.36 g/mol
Exact Mass479.16
IUPAC Name2-[[4-methoxy-1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]amino]ethyl-trimethylazanium
SMILESCOC(=O)CC(NCC[N+](C)(C)C)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H24F9N2O4/c1-27(2,3)7-6-26-10(9-11(28)30-4)12(29)31-8-5-13(17,18)14(19,20)15(21,22)16(23,24)25/h10,26H,5-9H2,1-4H3/q+1
InChIKeyLMXQJWVYZUUJBZ-UHFFFAOYSA-N
XLogP2.62
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.36
LogP ≤ 52.62
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-[[4-methoxy-1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]amino]ethyl-trimethylazanium?
The IUPAC name of 2-[[4-methoxy-1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]amino]ethyl-trimethylazanium (CID 21057599) is 2-[[4-methoxy-1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]amino]ethyl-trimethylazanium.
What is the SMILES notation for 2-[[4-methoxy-1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]amino]ethyl-trimethylazanium?
The canonical SMILES for 2-[[4-methoxy-1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]amino]ethyl-trimethylazanium is COC(=O)CC(NCC[N+](C)(C)C)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-[[4-methoxy-1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]amino]ethyl-trimethylazanium?
The InChIKey is LMXQJWVYZUUJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F9N2O4/c1-27(2,3)7-6-26-10(9-11(28)30-4)12(29)31-8-5-13(17,18)14(19,20)15(21,22)16(23,24)25/h10,26H,5-9H2,1-4H3/q+1.
What are the key properties of 2-[[4-methoxy-1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]amino]ethyl-trimethylazanium?
2-[[4-methoxy-1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]amino]ethyl-trimethylazanium has a molecular weight of 479.36 g/mol, XLogP of 2.62, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methoxy-1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]amino]ethyl-trimethylazanium is sourced from PubChem (CID 21057599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).