2-[[1,4-bis(2,2-difluoroethoxy)-1,4-dioxobutan-2-yl]amino]ethyl-trimethylazanium

C13H23F4N2O4+ — CID 89241967

IUPAC2-[[1,4-bis(2,2-difluoroethoxy)-1,4-dioxobutan-2-yl]amino]ethyl-trimethylazanium
SMILESC[N+](C)(C)CCNC(CC(=O)OCC(F)F)C(=O)OCC(F)F
InChIInChI=1S/C13H23F4N2O4/c1-19(2,3)5-4-18-9(13(21)23-8-11(16)17)6-12(20)22-7-10(14)15/h9-11,18H,4-8H2,1-3H3/q+1
InChIKeySEINHAPSKHYMAI-UHFFFAOYSA-N
MW347.33 g/mol
LogP0.66
Rot. Bonds11

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

2-[[1,4-bis(2,2-difluoroethoxy)-1,4-dioxobutan-2-yl]amino]ethyl-trimethylazanium (PubChem CID 89241967) has the molecular formula C13H23F4N2O4+ and a molecular weight of 347.33 g/mol. Its IUPAC name is 2-[[1,4-bis(2,2-difluoroethoxy)-1,4-dioxobutan-2-yl]amino]ethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[1,4-bis(2,2-difluoroethoxy)-1,4-dioxobutan-2-yl]amino]ethyl-trimethylazanium
PubChem CID89241967
Molecular FormulaC13H23F4N2O4+
Molecular Weight347.33 g/mol
Exact Mass347.16
IUPAC Name2-[[1,4-bis(2,2-difluoroethoxy)-1,4-dioxobutan-2-yl]amino]ethyl-trimethylazanium
SMILESC[N+](C)(C)CCNC(CC(=O)OCC(F)F)C(=O)OCC(F)F
InChIInChI=1S/C13H23F4N2O4/c1-19(2,3)5-4-18-9(13(21)23-8-11(16)17)6-12(20)22-7-10(14)15/h9-11,18H,4-8H2,1-3H3/q+1
InChIKeySEINHAPSKHYMAI-UHFFFAOYSA-N
XLogP0.66
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.33
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-difluoroethoxy)-1,4-dioxobutan-2-yl]amino]ethyl-trimethylazanium?
The IUPAC name of 2-[[1,4-bis(2,2-difluoroethoxy)-1,4-dioxobutan-2-yl]amino]ethyl-trimethylazanium (CID 89241967) is 2-[[1,4-bis(2,2-difluoroethoxy)-1,4-dioxobutan-2-yl]amino]ethyl-trimethylazanium.
What is the SMILES notation for 2-[[1,4-bis(2,2-difluoroethoxy)-1,4-dioxobutan-2-yl]amino]ethyl-trimethylazanium?
The canonical SMILES for 2-[[1,4-bis(2,2-difluoroethoxy)-1,4-dioxobutan-2-yl]amino]ethyl-trimethylazanium is C[N+](C)(C)CCNC(CC(=O)OCC(F)F)C(=O)OCC(F)F.
What is the InChIKey of 2-[[1,4-bis(2,2-difluoroethoxy)-1,4-dioxobutan-2-yl]amino]ethyl-trimethylazanium?
The InChIKey is SEINHAPSKHYMAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F4N2O4/c1-19(2,3)5-4-18-9(13(21)23-8-11(16)17)6-12(20)22-7-10(14)15/h9-11,18H,4-8H2,1-3H3/q+1.
What are the key properties of 2-[[1,4-bis(2,2-difluoroethoxy)-1,4-dioxobutan-2-yl]amino]ethyl-trimethylazanium?
2-[[1,4-bis(2,2-difluoroethoxy)-1,4-dioxobutan-2-yl]amino]ethyl-trimethylazanium has a molecular weight of 347.33 g/mol, XLogP of 0.66, 11 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-difluoroethoxy)-1,4-dioxobutan-2-yl]amino]ethyl-trimethylazanium is sourced from PubChem (CID 89241967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).