[4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-2-hydroxy-10-(trifluoromethyl)undecyl]-bis(2-hydroxyethyl)-methylazanium iodide

C17H19F19INO3 — CID 21149804

About [4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-2-hydroxy-10-(trifluoromethyl)undecyl]-bis(2-hydroxyethyl)-methylazanium iodide

[4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-2-hydroxy-10-(trifluoromethyl)undecyl]-bis(2-hydroxyethyl)-methylazanium iodide (PubChem CID 21149804) has the molecular formula C17H19F19INO3 and a molecular weight of 773.21 g/mol. Its IUPAC name is [4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-2-hydroxy-10-(trifluoromethyl)undecyl]-bis(2-hydroxyethyl)-methylazanium iodide.

Molecular Properties

• Compound Name: [4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-2-hydroxy-10-(trifluoromethyl)undecyl]-bis(2-hydroxyethyl)-methylazanium iodide
• PubChem CID: 21149804
• Molecular Formula: C17H19F19INO3
• Molecular Weight: 773.21 g/mol
• Exact Mass: 773.01
• IUPAC Name: [4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-2-hydroxy-10-(trifluoromethyl)undecyl]-bis(2-hydroxyethyl)-methylazanium iodide
• SMILES: C[N+](CCO)(CCO)CC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F.[I-]
• InChI: InChI=1S/C17H19F19NO3.HI/c1-37(2-4-38,3-5-39)7-8(40)6-9(18,19)11(21,22)13(25,26)15(29,30)14(27,28)12(23,24)10(20,16(31,32)33)17(34,35)36;/h8,38-40H,2-7H2,1H3;1H/q+1;/p-1
• InChIKey: NYBKVKNKHROYAF-UHFFFAOYSA-M
• XLogP: 1.82
• TPSA: 60.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	773.21
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'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 [4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-2-hydroxy-10-(trifluoromethyl)undecyl]-bis(2-hydroxyethyl)-methylazanium iodide?

The IUPAC name of [4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-2-hydroxy-10-(trifluoromethyl)undecyl]-bis(2-hydroxyethyl)-methylazanium iodide (CID 21149804) is [4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-2-hydroxy-10-(trifluoromethyl)undecyl]-bis(2-hydroxyethyl)-methylazanium iodide.

What is the SMILES notation for [4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-2-hydroxy-10-(trifluoromethyl)undecyl]-bis(2-hydroxyethyl)-methylazanium iodide?

The canonical SMILES for [4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-2-hydroxy-10-(trifluoromethyl)undecyl]-bis(2-hydroxyethyl)-methylazanium iodide is C[N+](CCO)(CCO)CC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F.[I-].

What is the InChIKey of [4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-2-hydroxy-10-(trifluoromethyl)undecyl]-bis(2-hydroxyethyl)-methylazanium iodide?

The InChIKey is NYBKVKNKHROYAF-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H19F19NO3.HI/c1-37(2-4-38,3-5-39)7-8(40)6-9(18,19)11(21,22)13(25,26)15(29,30)14(27,28)12(23,24)10(20,16(31,32)33)17(34,35)36;/h8,38-40H,2-7H2,1H3;1H/q+1;/p-1.

What are the key properties of [4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-2-hydroxy-10-(trifluoromethyl)undecyl]-bis(2-hydroxyethyl)-methylazanium iodide?

[4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-2-hydroxy-10-(trifluoromethyl)undecyl]-bis(2-hydroxyethyl)-methylazanium iodide has a molecular weight of 773.21 g/mol, XLogP of 1.82, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-2-hydroxy-10-(trifluoromethyl)undecyl]-bis(2-hydroxyethyl)-methylazanium iodide is sourced from PubChem (CID 21149804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).