4-[dimethyl-[3-[[2,3,3,3-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]propanoyl]amino]propyl]azaniumyl]butyl-dimethyl-[3-[[2,3,3,3-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]propanoyl]amino]propyl]azanium dibromide

C26H34Br2F22N4O6 — CID 154637767

About 4-[dimethyl-[3-[[2,3,3,3-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]propanoyl]amino]propyl]azaniumyl]butyl-dimethyl-[3-[[2,3,3,3-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]propanoyl]amino]propyl]azanium dibromide

4-[dimethyl-[3-[[2,3,3,3-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]propanoyl]amino]propyl]azaniumyl]butyl-dimethyl-[3-[[2,3,3,3-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]propanoyl]amino]propyl]azanium dibromide (PubChem CID 154637767) has the molecular formula C26H34Br2F22N4O6 and a molecular weight of 1076.34 g/mol. Its IUPAC name is 4-[dimethyl-[3-[[2,3,3,3-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]propanoyl]amino]propyl]azaniumyl]butyl-dimethyl-[3-[[2,3,3,3-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]propanoyl]amino]propyl]azanium dibromide.

Molecular Properties

• Compound Name: 4-[dimethyl-[3-[[2,3,3,3-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]propanoyl]amino]propyl]azaniumyl]butyl-dimethyl-[3-[[2,3,3,3-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]propanoyl]amino]propyl]azanium dibromide
• PubChem CID: 154637767
• Molecular Formula: C26H34Br2F22N4O6
• Molecular Weight: 1076.34 g/mol
• Exact Mass: 1074.05
• IUPAC Name: 4-[dimethyl-[3-[[2,3,3,3-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]propanoyl]amino]propyl]azaniumyl]butyl-dimethyl-[3-[[2,3,3,3-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]propanoyl]amino]propyl]azanium dibromide
• SMILES: C[N+](C)(CCCC[N+](C)(C)CCCNC(=O)C(F)(OC(F)(F)C(F)(F)OC(F)(F)F)C(F)(F)F)CCCNC(=O)C(F)(OC(F)(F)C(F)(F)OC(F)(F)F)C(F)(F)F.[Br-].[Br-]
• InChI: InChI=1S/C26H32F22N4O6.2BrH/c1-51(2,13-7-9-49-15(53)17(27,19(29,30)31)55-21(35,36)23(39,40)57-25(43,44)45)11-5-6-12-52(3,4)14-8-10-50-16(54)18(28,20(32,33)34)56-22(37,38)24(41,42)58-26(46,47)48;;/h5-14H2,1-4H3;2*1H
• InChIKey: BBCFOILPELJNIL-UHFFFAOYSA-N
• XLogP: 0.87
• TPSA: 95.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 23
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	1076.34
LogP ≤ 5	0.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of 4-[dimethyl-[3-[[2,3,3,3-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]propanoyl]amino]propyl]azaniumyl]butyl-dimethyl-[3-[[2,3,3,3-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]propanoyl]amino]propyl]azanium dibromide?

The IUPAC name of 4-[dimethyl-[3-[[2,3,3,3-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]propanoyl]amino]propyl]azaniumyl]butyl-dimethyl-[3-[[2,3,3,3-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]propanoyl]amino]propyl]azanium dibromide (CID 154637767) is 4-[dimethyl-[3-[[2,3,3,3-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]propanoyl]amino]propyl]azaniumyl]butyl-dimethyl-[3-[[2,3,3,3-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]propanoyl]amino]propyl]azanium dibromide.

What is the SMILES notation for 4-[dimethyl-[3-[[2,3,3,3-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]propanoyl]amino]propyl]azaniumyl]butyl-dimethyl-[3-[[2,3,3,3-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]propanoyl]amino]propyl]azanium dibromide?

The canonical SMILES for 4-[dimethyl-[3-[[2,3,3,3-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]propanoyl]amino]propyl]azaniumyl]butyl-dimethyl-[3-[[2,3,3,3-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]propanoyl]amino]propyl]azanium dibromide is C[N+](C)(CCCC[N+](C)(C)CCCNC(=O)C(F)(OC(F)(F)C(F)(F)OC(F)(F)F)C(F)(F)F)CCCNC(=O)C(F)(OC(F)(F)C(F)(F)OC(F)(F)F)C(F)(F)F.[Br-].[Br-].

What is the InChIKey of 4-[dimethyl-[3-[[2,3,3,3-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]propanoyl]amino]propyl]azaniumyl]butyl-dimethyl-[3-[[2,3,3,3-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]propanoyl]amino]propyl]azanium dibromide?

The InChIKey is BBCFOILPELJNIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F22N4O6.2BrH/c1-51(2,13-7-9-49-15(53)17(27,19(29,30)31)55-21(35,36)23(39,40)57-25(43,44)45)11-5-6-12-52(3,4)14-8-10-50-16(54)18(28,20(32,33)34)56-22(37,38)24(41,42)58-26(46,47)48;;/h5-14H2,1-4H3;2*1H.

What are the key properties of 4-[dimethyl-[3-[[2,3,3,3-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]propanoyl]amino]propyl]azaniumyl]butyl-dimethyl-[3-[[2,3,3,3-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]propanoyl]amino]propyl]azanium dibromide?

4-[dimethyl-[3-[[2,3,3,3-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]propanoyl]amino]propyl]azaniumyl]butyl-dimethyl-[3-[[2,3,3,3-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]propanoyl]amino]propyl]azanium dibromide has a molecular weight of 1076.34 g/mol, XLogP of 0.87, 23 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[dimethyl-[3-[[2,3,3,3-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]propanoyl]amino]propyl]azaniumyl]butyl-dimethyl-[3-[[2,3,3,3-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]propanoyl]amino]propyl]azanium dibromide is sourced from PubChem (CID 154637767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).