1,5-dihydroxypentan-3-yl-[4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-2-hydroxy-10-(trifluoromethyl)undecyl]azanium iodide

C17H19F19INO3 — CID 3023868

About 1,5-dihydroxypentan-3-yl-[4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-2-hydroxy-10-(trifluoromethyl)undecyl]azanium iodide

1,5-dihydroxypentan-3-yl-[4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-2-hydroxy-10-(trifluoromethyl)undecyl]azanium iodide (PubChem CID 3023868) has the molecular formula C17H19F19INO3 and a molecular weight of 773.21 g/mol. Its IUPAC name is 1,5-dihydroxypentan-3-yl-[4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-2-hydroxy-10-(trifluoromethyl)undecyl]azanium iodide.

Molecular Properties

• Compound Name: 1,5-dihydroxypentan-3-yl-[4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-2-hydroxy-10-(trifluoromethyl)undecyl]azanium iodide
• PubChem CID: 3023868
• Molecular Formula: C17H19F19INO3
• Molecular Weight: 773.21 g/mol
• Exact Mass: 773.01
• IUPAC Name: 1,5-dihydroxypentan-3-yl-[4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-2-hydroxy-10-(trifluoromethyl)undecyl]azanium iodide
• SMILES: OCCC(CCO)[NH2+]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/C17H18F19NO3.HI/c18-9(19,5-8(40)6-37-7(1-3-38)2-4-39)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;/h7-8,37-40H,1-6H2;1H
• InChIKey: USYFAYIXNVOEJJ-UHFFFAOYSA-N
• XLogP: 1.08
• TPSA: 77.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 3
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	773.21
LogP ≤ 5	1.08
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 1,5-dihydroxypentan-3-yl-[4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-2-hydroxy-10-(trifluoromethyl)undecyl]azanium iodide?

The IUPAC name of 1,5-dihydroxypentan-3-yl-[4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-2-hydroxy-10-(trifluoromethyl)undecyl]azanium iodide (CID 3023868) is 1,5-dihydroxypentan-3-yl-[4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-2-hydroxy-10-(trifluoromethyl)undecyl]azanium iodide.

What is the SMILES notation for 1,5-dihydroxypentan-3-yl-[4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-2-hydroxy-10-(trifluoromethyl)undecyl]azanium iodide?

The canonical SMILES for 1,5-dihydroxypentan-3-yl-[4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-2-hydroxy-10-(trifluoromethyl)undecyl]azanium iodide is OCCC(CCO)[NH2+]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 1,5-dihydroxypentan-3-yl-[4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-2-hydroxy-10-(trifluoromethyl)undecyl]azanium iodide?

The InChIKey is USYFAYIXNVOEJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F19NO3.HI/c18-9(19,5-8(40)6-37-7(1-3-38)2-4-39)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;/h7-8,37-40H,1-6H2;1H.

What are the key properties of 1,5-dihydroxypentan-3-yl-[4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-2-hydroxy-10-(trifluoromethyl)undecyl]azanium iodide?

1,5-dihydroxypentan-3-yl-[4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-2-hydroxy-10-(trifluoromethyl)undecyl]azanium iodide has a molecular weight of 773.21 g/mol, XLogP of 1.08, 15 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1,5-dihydroxypentan-3-yl-[4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-2-hydroxy-10-(trifluoromethyl)undecyl]azanium iodide is sourced from PubChem (CID 3023868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).