trimethyl-[2-[4-oxo-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxycarbonyl)butoxy]ethyl]azanium

C26H26F26NO5+ — CID 58776863

About trimethyl-[2-[4-oxo-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxycarbonyl)butoxy]ethyl]azanium

trimethyl-[2-[4-oxo-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxycarbonyl)butoxy]ethyl]azanium (PubChem CID 58776863) has the molecular formula C26H26F26NO5+ and a molecular weight of 926.44 g/mol. Its IUPAC name is trimethyl-[2-[4-oxo-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxycarbonyl)butoxy]ethyl]azanium.

Molecular Properties

• Compound Name: trimethyl-[2-[4-oxo-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxycarbonyl)butoxy]ethyl]azanium
• PubChem CID: 58776863
• Molecular Formula: C26H26F26NO5+
• Molecular Weight: 926.44 g/mol
• Exact Mass: 926.14
• IUPAC Name: trimethyl-[2-[4-oxo-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxycarbonyl)butoxy]ethyl]azanium
• SMILES: C[N+](C)(C)CCOCC(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/C26H26F26NO5/c1-53(2,3)6-9-56-11-12(14(55)58-8-5-16(29,30)18(33,34)20(37,38)22(41,42)24(45,46)26(50,51)52)10-13(54)57-7-4-15(27,28)17(31,32)19(35,36)21(39,40)23(43,44)25(47,48)49/h12H,4-11H2,1-3H3/q+1
• InChIKey: OGWQKAQIJGWVCU-UHFFFAOYSA-N
• XLogP: 9.06
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 22
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	926.44
LogP ≤ 5	9.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 trimethyl-[2-[4-oxo-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxycarbonyl)butoxy]ethyl]azanium?

The IUPAC name of trimethyl-[2-[4-oxo-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxycarbonyl)butoxy]ethyl]azanium (CID 58776863) is trimethyl-[2-[4-oxo-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxycarbonyl)butoxy]ethyl]azanium.

What is the SMILES notation for trimethyl-[2-[4-oxo-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxycarbonyl)butoxy]ethyl]azanium?

The canonical SMILES for trimethyl-[2-[4-oxo-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxycarbonyl)butoxy]ethyl]azanium is C[N+](C)(C)CCOCC(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 trimethyl-[2-[4-oxo-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxycarbonyl)butoxy]ethyl]azanium?

The InChIKey is OGWQKAQIJGWVCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F26NO5/c1-53(2,3)6-9-56-11-12(14(55)58-8-5-16(29,30)18(33,34)20(37,38)22(41,42)24(45,46)26(50,51)52)10-13(54)57-7-4-15(27,28)17(31,32)19(35,36)21(39,40)23(43,44)25(47,48)49/h12H,4-11H2,1-3H3/q+1.

What are the key properties of trimethyl-[2-[4-oxo-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxycarbonyl)butoxy]ethyl]azanium?

trimethyl-[2-[4-oxo-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxycarbonyl)butoxy]ethyl]azanium has a molecular weight of 926.44 g/mol, XLogP of 9.06, 22 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for trimethyl-[2-[4-oxo-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxycarbonyl)butoxy]ethyl]azanium is sourced from PubChem (CID 58776863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).