Trioctyl(undecyl)phosphanium iodide

C₃₅H₇₄IP — CID 87776861

About Trioctyl(undecyl)phosphanium iodide

Trioctyl(undecyl)phosphanium iodide (PubChem CID 87776861) has the molecular formula C₃₅H₇₄IP and a molecular weight of 652.86 g/mol. Its IUPAC name is trioctyl(undecyl)phosphanium iodide.

Molecular Properties

• Compound Name: Trioctyl(undecyl)phosphanium iodide
• PubChem CID: 87776861
• Molecular Formula: C₃₅H₇₄IP
• Molecular Weight: 652.86 g/mol
• Exact Mass: 652.46
• IUPAC Name: trioctyl(undecyl)phosphanium iodide
• SMILES: CCCCCCCCCCC[P+](CCCCCCCC)(CCCCCCCC)CCCCCCCC.[I-]
• InChI: InChI=1S/C35H74P.HI/c1-5-9-13-17-21-22-23-27-31-35-36(32-28-24-18-14-10-6-2,33-29-25-19-15-11-7-3)34-30-26-20-16-12-8-4;/h5-35H2,1-4H3;1H/q+1;/p-1
• InChIKey: KOVNDRKBFOLYIQ-UHFFFAOYSA-M
• XLogP: 10.62
• TPSA: 0.00 Ų
• Rotatable Bonds: 31
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.86
LogP ≤ 5	10.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Trioctyl(undecyl)phosphanium iodide?

The IUPAC name of Trioctyl(undecyl)phosphanium iodide (CID 87776861) is trioctyl(undecyl)phosphanium iodide.

What is the SMILES notation for Trioctyl(undecyl)phosphanium iodide?

The canonical SMILES for Trioctyl(undecyl)phosphanium iodide is CCCCCCCCCCC[P+](CCCCCCCC)(CCCCCCCC)CCCCCCCC.[I-].

What is the InChIKey of Trioctyl(undecyl)phosphanium iodide?

The InChIKey is KOVNDRKBFOLYIQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C35H74P.HI/c1-5-9-13-17-21-22-23-27-31-35-36(32-28-24-18-14-10-6-2,33-29-25-19-15-11-7-3)34-30-26-20-16-12-8-4;/h5-35H2,1-4H3;1H/q+1;/p-1.

What are the key properties of Trioctyl(undecyl)phosphanium iodide?

Trioctyl(undecyl)phosphanium iodide has a molecular weight of 652.86 g/mol, XLogP of 10.62, 31 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for Trioctyl(undecyl)phosphanium iodide is sourced from PubChem (CID 87776861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 87776861 — identifiers, structure, computed properties (public domain)

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