2-[[1,4-dioxo-1,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)butan-2-yl]amino]ethyl-trimethylazanium

C25H25F26N2O4+ — CID 91329269

About 2-[[1,4-dioxo-1,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)butan-2-yl]amino]ethyl-trimethylazanium

2-[[1,4-dioxo-1,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)butan-2-yl]amino]ethyl-trimethylazanium (PubChem CID 91329269) has the molecular formula C25H25F26N2O4+ and a molecular weight of 911.43 g/mol. Its IUPAC name is 2-[[1,4-dioxo-1,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)butan-2-yl]amino]ethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[1,4-dioxo-1,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)butan-2-yl]amino]ethyl-trimethylazanium
• PubChem CID: 91329269
• Molecular Formula: C25H25F26N2O4+
• Molecular Weight: 911.43 g/mol
• Exact Mass: 911.14
• IUPAC Name: 2-[[1,4-dioxo-1,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)butan-2-yl]amino]ethyl-trimethylazanium
• SMILES: C[N+](C)(C)CCNC(CC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C25H25F26N2O4/c1-53(2,3)7-6-52-11(13(55)57-9-5-15(28,29)17(32,33)19(36,37)21(40,41)23(44,45)25(49,50)51)10-12(54)56-8-4-14(26,27)16(30,31)18(34,35)20(38,39)22(42,43)24(46,47)48/h11,52H,4-10H2,1-3H3/q+1
• InChIKey: TZARFPYMEIPUQX-UHFFFAOYSA-N
• XLogP: 8.39
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 21
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	911.43
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[1,4-dioxo-1,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)butan-2-yl]amino]ethyl-trimethylazanium?

The IUPAC name of 2-[[1,4-dioxo-1,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)butan-2-yl]amino]ethyl-trimethylazanium (CID 91329269) is 2-[[1,4-dioxo-1,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)butan-2-yl]amino]ethyl-trimethylazanium.

What is the SMILES notation for 2-[[1,4-dioxo-1,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)butan-2-yl]amino]ethyl-trimethylazanium?

The canonical SMILES for 2-[[1,4-dioxo-1,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)butan-2-yl]amino]ethyl-trimethylazanium is C[N+](C)(C)CCNC(CC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of 2-[[1,4-dioxo-1,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)butan-2-yl]amino]ethyl-trimethylazanium?

The InChIKey is TZARFPYMEIPUQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F26N2O4/c1-53(2,3)7-6-52-11(13(55)57-9-5-15(28,29)17(32,33)19(36,37)21(40,41)23(44,45)25(49,50)51)10-12(54)56-8-4-14(26,27)16(30,31)18(34,35)20(38,39)22(42,43)24(46,47)48/h11,52H,4-10H2,1-3H3/q+1.

What are the key properties of 2-[[1,4-dioxo-1,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)butan-2-yl]amino]ethyl-trimethylazanium?

2-[[1,4-dioxo-1,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)butan-2-yl]amino]ethyl-trimethylazanium has a molecular weight of 911.43 g/mol, XLogP of 8.39, 21 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1,4-dioxo-1,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)butan-2-yl]amino]ethyl-trimethylazanium is sourced from PubChem (CID 91329269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).