(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluoro-2-hydroxytridecyl)-[4-hydroxy-2-(hydroxymethyl)butyl]azanium iodide

C18H19F21INO3 — CID 3022248

About (4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluoro-2-hydroxytridecyl)-[4-hydroxy-2-(hydroxymethyl)butyl]azanium iodide

(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluoro-2-hydroxytridecyl)-[4-hydroxy-2-(hydroxymethyl)butyl]azanium iodide (PubChem CID 3022248) has the molecular formula C18H19F21INO3 and a molecular weight of 823.22 g/mol. Its IUPAC name is (4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluoro-2-hydroxytridecyl)-[4-hydroxy-2-(hydroxymethyl)butyl]azanium iodide.

Molecular Properties

• Compound Name: (4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluoro-2-hydroxytridecyl)-[4-hydroxy-2-(hydroxymethyl)butyl]azanium iodide
• PubChem CID: 3022248
• Molecular Formula: C18H19F21INO3
• Molecular Weight: 823.22 g/mol
• Exact Mass: 823.01
• IUPAC Name: (4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluoro-2-hydroxytridecyl)-[4-hydroxy-2-(hydroxymethyl)butyl]azanium iodide
• SMILES: OCCC(CO)C[NH2+]CC(O)CC(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/C18H18F21NO3.HI/c19-9(20,3-8(43)5-40-4-7(6-42)1-2-41)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)15(31,32)16(33,34)17(35,36)18(37,38)39;/h7-8,40-43H,1-6H2;1H
• InChIKey: NGTZHVQVPVWMDF-UHFFFAOYSA-N
• XLogP: 1.58
• TPSA: 77.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 3
• Rotatable Bonds: 17
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	823.22
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluoro-2-hydroxytridecyl)-[4-hydroxy-2-(hydroxymethyl)butyl]azanium iodide?

The IUPAC name of (4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluoro-2-hydroxytridecyl)-[4-hydroxy-2-(hydroxymethyl)butyl]azanium iodide (CID 3022248) is (4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluoro-2-hydroxytridecyl)-[4-hydroxy-2-(hydroxymethyl)butyl]azanium iodide.

What is the SMILES notation for (4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluoro-2-hydroxytridecyl)-[4-hydroxy-2-(hydroxymethyl)butyl]azanium iodide?

The canonical SMILES for (4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluoro-2-hydroxytridecyl)-[4-hydroxy-2-(hydroxymethyl)butyl]azanium iodide is OCCC(CO)C[NH2+]CC(O)CC(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 (4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluoro-2-hydroxytridecyl)-[4-hydroxy-2-(hydroxymethyl)butyl]azanium iodide?

The InChIKey is NGTZHVQVPVWMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F21NO3.HI/c19-9(20,3-8(43)5-40-4-7(6-42)1-2-41)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)15(31,32)16(33,34)17(35,36)18(37,38)39;/h7-8,40-43H,1-6H2;1H.

What are the key properties of (4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluoro-2-hydroxytridecyl)-[4-hydroxy-2-(hydroxymethyl)butyl]azanium iodide?

(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluoro-2-hydroxytridecyl)-[4-hydroxy-2-(hydroxymethyl)butyl]azanium iodide has a molecular weight of 823.22 g/mol, XLogP of 1.58, 17 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluoro-2-hydroxytridecyl)-[4-hydroxy-2-(hydroxymethyl)butyl]azanium iodide is sourced from PubChem (CID 3022248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).