[1,1,2,2,3,3-hexafluoro-3-[fluoro(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecanoyl)amino]propyl]-tris(trifluoromethyl)azanium iodide

C18F39IN2O — CID 172712031

About [1,1,2,2,3,3-hexafluoro-3-[fluoro(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecanoyl)amino]propyl]-tris(trifluoromethyl)azanium iodide

[1,1,2,2,3,3-hexafluoro-3-[fluoro(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecanoyl)amino]propyl]-tris(trifluoromethyl)azanium iodide (PubChem CID 172712031) has the molecular formula C18F39IN2O and a molecular weight of 1128.04 g/mol. Its IUPAC name is [1,1,2,2,3,3-hexafluoro-3-[fluoro(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecanoyl)amino]propyl]-tris(trifluoromethyl)azanium iodide.

Molecular Properties

• Compound Name: [1,1,2,2,3,3-hexafluoro-3-[fluoro(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecanoyl)amino]propyl]-tris(trifluoromethyl)azanium iodide
• PubChem CID: 172712031
• Molecular Formula: C18F39IN2O
• Molecular Weight: 1128.04 g/mol
• Exact Mass: 1127.84
• IUPAC Name: [1,1,2,2,3,3-hexafluoro-3-[fluoro(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecanoyl)amino]propyl]-tris(trifluoromethyl)azanium iodide
• SMILES: O=C(N(F)C(F)(F)C(F)(F)C(F)(F)[N+](C(F)(F)F)(C(F)(F)F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[I-]
• InChI: InChI=1S/C18F39N2O.HI/c19-2(20,1(60)58(57)14(44,45)12(39,40)15(46,47)59(16(48,49)50,17(51,52)53)18(54,55)56)3(21,22)4(23,24)5(25,26)6(27,28)7(29,30)8(31,32)9(33,34)10(35,36)11(37,38)13(41,42)43;/h;1H/q+1;/p-1
• InChIKey: FJKWNKULXDGWLS-UHFFFAOYSA-M
• XLogP: 8.82
• TPSA: 20.31 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 14
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1128.04
LogP ≤ 5	8.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'N-halo', '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 [1,1,2,2,3,3-hexafluoro-3-[fluoro(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecanoyl)amino]propyl]-tris(trifluoromethyl)azanium iodide?

The IUPAC name of [1,1,2,2,3,3-hexafluoro-3-[fluoro(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecanoyl)amino]propyl]-tris(trifluoromethyl)azanium iodide (CID 172712031) is [1,1,2,2,3,3-hexafluoro-3-[fluoro(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecanoyl)amino]propyl]-tris(trifluoromethyl)azanium iodide.

What is the SMILES notation for [1,1,2,2,3,3-hexafluoro-3-[fluoro(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecanoyl)amino]propyl]-tris(trifluoromethyl)azanium iodide?

The canonical SMILES for [1,1,2,2,3,3-hexafluoro-3-[fluoro(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecanoyl)amino]propyl]-tris(trifluoromethyl)azanium iodide is O=C(N(F)C(F)(F)C(F)(F)C(F)(F)[N+](C(F)(F)F)(C(F)(F)F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[I-].

What is the InChIKey of [1,1,2,2,3,3-hexafluoro-3-[fluoro(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecanoyl)amino]propyl]-tris(trifluoromethyl)azanium iodide?

The InChIKey is FJKWNKULXDGWLS-UHFFFAOYSA-M. The full InChI is InChI=1S/C18F39N2O.HI/c19-2(20,1(60)58(57)14(44,45)12(39,40)15(46,47)59(16(48,49)50,17(51,52)53)18(54,55)56)3(21,22)4(23,24)5(25,26)6(27,28)7(29,30)8(31,32)9(33,34)10(35,36)11(37,38)13(41,42)43;/h;1H/q+1;/p-1.

What are the key properties of [1,1,2,2,3,3-hexafluoro-3-[fluoro(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecanoyl)amino]propyl]-tris(trifluoromethyl)azanium iodide?

[1,1,2,2,3,3-hexafluoro-3-[fluoro(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecanoyl)amino]propyl]-tris(trifluoromethyl)azanium iodide has a molecular weight of 1128.04 g/mol, XLogP of 8.82, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for [1,1,2,2,3,3-hexafluoro-3-[fluoro(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecanoyl)amino]propyl]-tris(trifluoromethyl)azanium iodide is sourced from PubChem (CID 172712031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).