octadecyl(trioctyl)phosphanium iodide

C42H88IP — CID 22245276

IUPACoctadecyl(trioctyl)phosphanium iodide
SMILESCCCCCCCCCCCCCCCCCC[P+](CCCCCCCC)(CCCCCCCC)CCCCCCCC.[I-]
InChIInChI=1S/C42H88P.HI/c1-5-9-13-17-21-22-23-24-25-26-27-28-29-30-34-38-42-43(39-35-31-18-14-10-6-2,40-36-32-19-15-11-7-3)41-37-33-20-16-12-8-4;/h5-42H2,1-4H3;1H/q+1;/p-1
InChIKeyFGFQVQFAYBUSHZ-UHFFFAOYSA-M
MW751.04 g/mol
LogP13.35
Rot. Bonds38

About octadecyl(trioctyl)phosphanium iodide

octadecyl(trioctyl)phosphanium iodide (PubChem CID 22245276) has the molecular formula C42H88IP and a molecular weight of 751.04 g/mol. Its IUPAC name is octadecyl(trioctyl)phosphanium iodide.

Molecular Properties

Compound Nameoctadecyl(trioctyl)phosphanium iodide
PubChem CID22245276
Molecular FormulaC42H88IP
Molecular Weight751.04 g/mol
Exact Mass750.57
IUPAC Nameoctadecyl(trioctyl)phosphanium iodide
SMILESCCCCCCCCCCCCCCCCCC[P+](CCCCCCCC)(CCCCCCCC)CCCCCCCC.[I-]
InChIInChI=1S/C42H88P.HI/c1-5-9-13-17-21-22-23-24-25-26-27-28-29-30-34-38-42-43(39-35-31-18-14-10-6-2,40-36-32-19-15-11-7-3)41-37-33-20-16-12-8-4;/h5-42H2,1-4H3;1H/q+1;/p-1
InChIKeyFGFQVQFAYBUSHZ-UHFFFAOYSA-M
XLogP13.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds38
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.04
LogP ≤ 513.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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'}

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Frequently Asked Questions

What is the IUPAC name of octadecyl(trioctyl)phosphanium iodide?
The IUPAC name of octadecyl(trioctyl)phosphanium iodide (CID 22245276) is octadecyl(trioctyl)phosphanium iodide.
What is the SMILES notation for octadecyl(trioctyl)phosphanium iodide?
The canonical SMILES for octadecyl(trioctyl)phosphanium iodide is CCCCCCCCCCCCCCCCCC[P+](CCCCCCCC)(CCCCCCCC)CCCCCCCC.[I-].
What is the InChIKey of octadecyl(trioctyl)phosphanium iodide?
The InChIKey is FGFQVQFAYBUSHZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C42H88P.HI/c1-5-9-13-17-21-22-23-24-25-26-27-28-29-30-34-38-42-43(39-35-31-18-14-10-6-2,40-36-32-19-15-11-7-3)41-37-33-20-16-12-8-4;/h5-42H2,1-4H3;1H/q+1;/p-1.
What are the key properties of octadecyl(trioctyl)phosphanium iodide?
octadecyl(trioctyl)phosphanium iodide has a molecular weight of 751.04 g/mol, XLogP of 13.35, 38 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl(trioctyl)phosphanium iodide is sourced from PubChem (CID 22245276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).