3-[[4-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)phenyl]sulfonylamino]propyl-trimethylazanium iodide

C21H20F17IN2O3S — CID 138394923

About 3-[[4-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)phenyl]sulfonylamino]propyl-trimethylazanium iodide

3-[[4-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)phenyl]sulfonylamino]propyl-trimethylazanium iodide (PubChem CID 138394923) has the molecular formula C21H20F17IN2O3S and a molecular weight of 830.34 g/mol. Its IUPAC name is 3-[[4-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)phenyl]sulfonylamino]propyl-trimethylazanium iodide.

Molecular Properties

• Compound Name: 3-[[4-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)phenyl]sulfonylamino]propyl-trimethylazanium iodide
• PubChem CID: 138394923
• Molecular Formula: C21H20F17IN2O3S
• Molecular Weight: 830.34 g/mol
• Exact Mass: 830.00
• IUPAC Name: 3-[[4-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)phenyl]sulfonylamino]propyl-trimethylazanium iodide
• SMILES: C[N+](C)(C)CCCNS(=O)(=O)c1ccc(OC(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1.[I-]
• InChI: InChI=1S/C21H20F17N2O3S.HI/c1-40(2,3)10-4-9-39-44(41,42)12-7-5-11(6-8-12)43-14(23)13(22)15(24,25)16(26,27)17(28,29)18(30,31)19(32,33)20(34,35)21(36,37)38;/h5-8,39H,4,9-10H2,1-3H3;1H/q+1;/p-1
• InChIKey: QTARAUXTILIVID-UHFFFAOYSA-M
• XLogP: 3.93
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	830.34
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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 3-[[4-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)phenyl]sulfonylamino]propyl-trimethylazanium iodide?

The IUPAC name of 3-[[4-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)phenyl]sulfonylamino]propyl-trimethylazanium iodide (CID 138394923) is 3-[[4-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)phenyl]sulfonylamino]propyl-trimethylazanium iodide.

What is the SMILES notation for 3-[[4-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)phenyl]sulfonylamino]propyl-trimethylazanium iodide?

The canonical SMILES for 3-[[4-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)phenyl]sulfonylamino]propyl-trimethylazanium iodide is C[N+](C)(C)CCCNS(=O)(=O)c1ccc(OC(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1.[I-].

What is the InChIKey of 3-[[4-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)phenyl]sulfonylamino]propyl-trimethylazanium iodide?

The InChIKey is QTARAUXTILIVID-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H20F17N2O3S.HI/c1-40(2,3)10-4-9-39-44(41,42)12-7-5-11(6-8-12)43-14(23)13(22)15(24,25)16(26,27)17(28,29)18(30,31)19(32,33)20(34,35)21(36,37)38;/h5-8,39H,4,9-10H2,1-3H3;1H/q+1;/p-1.

What are the key properties of 3-[[4-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)phenyl]sulfonylamino]propyl-trimethylazanium iodide?

3-[[4-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)phenyl]sulfonylamino]propyl-trimethylazanium iodide has a molecular weight of 830.34 g/mol, XLogP of 3.93, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)phenyl]sulfonylamino]propyl-trimethylazanium iodide is sourced from PubChem (CID 138394923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).