2-[1,4-dioxo-1,4-bis(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxy)butan-2-yl]sulfanylethyl-trimethylazanium

C27H28F26NO4S+ — CID 20768663

About 2-[1,4-dioxo-1,4-bis(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxy)butan-2-yl]sulfanylethyl-trimethylazanium

2-[1,4-dioxo-1,4-bis(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxy)butan-2-yl]sulfanylethyl-trimethylazanium (PubChem CID 20768663) has the molecular formula C27H28F26NO4S+ and a molecular weight of 956.54 g/mol. Its IUPAC name is 2-[1,4-dioxo-1,4-bis(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxy)butan-2-yl]sulfanylethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[1,4-dioxo-1,4-bis(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxy)butan-2-yl]sulfanylethyl-trimethylazanium
• PubChem CID: 20768663
• Molecular Formula: C27H28F26NO4S+
• Molecular Weight: 956.54 g/mol
• Exact Mass: 956.13
• IUPAC Name: 2-[1,4-dioxo-1,4-bis(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxy)butan-2-yl]sulfanylethyl-trimethylazanium
• SMILES: C[N+](C)(C)CCSC(CC(=O)OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C27H28F26NO4S/c1-54(2,3)8-11-59-13(15(56)58-10-5-7-17(30,31)19(34,35)21(38,39)23(42,43)25(46,47)27(51,52)53)12-14(55)57-9-4-6-16(28,29)18(32,33)20(36,37)22(40,41)24(44,45)26(48,49)50/h13H,4-12H2,1-3H3/q+1
• InChIKey: OTLSUDOTMGCUPE-UHFFFAOYSA-N
• XLogP: 10.31
• TPSA: 52.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 23
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	956.54
LogP ≤ 5	10.31
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 2-[1,4-dioxo-1,4-bis(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxy)butan-2-yl]sulfanylethyl-trimethylazanium?

The IUPAC name of 2-[1,4-dioxo-1,4-bis(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxy)butan-2-yl]sulfanylethyl-trimethylazanium (CID 20768663) is 2-[1,4-dioxo-1,4-bis(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxy)butan-2-yl]sulfanylethyl-trimethylazanium.

What is the SMILES notation for 2-[1,4-dioxo-1,4-bis(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxy)butan-2-yl]sulfanylethyl-trimethylazanium?

The canonical SMILES for 2-[1,4-dioxo-1,4-bis(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxy)butan-2-yl]sulfanylethyl-trimethylazanium is C[N+](C)(C)CCSC(CC(=O)OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OCCCC(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(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxy)butan-2-yl]sulfanylethyl-trimethylazanium?

The InChIKey is OTLSUDOTMGCUPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F26NO4S/c1-54(2,3)8-11-59-13(15(56)58-10-5-7-17(30,31)19(34,35)21(38,39)23(42,43)25(46,47)27(51,52)53)12-14(55)57-9-4-6-16(28,29)18(32,33)20(36,37)22(40,41)24(44,45)26(48,49)50/h13H,4-12H2,1-3H3/q+1.

What are the key properties of 2-[1,4-dioxo-1,4-bis(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxy)butan-2-yl]sulfanylethyl-trimethylazanium?

2-[1,4-dioxo-1,4-bis(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxy)butan-2-yl]sulfanylethyl-trimethylazanium has a molecular weight of 956.54 g/mol, XLogP of 10.31, 23 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1,4-dioxo-1,4-bis(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxy)butan-2-yl]sulfanylethyl-trimethylazanium is sourced from PubChem (CID 20768663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).