(4-methylidenehex-5-en-1-yl)triphenylphosphanium iodide

• ChemBase ID: 173667
• Molecular Formular: C25H26IP
• Molecular Mass: 484.352171
• Monoisotopic Mass: 484.08168546
• SMILES: [P+](CCCC(=C)C=C)(c1ccccc1)(c1ccccc1)c1ccccc1.[I-]
• Canonical SMILES: C=CC(=C)CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[I-]
• InChI: InChI=1S/C25H26P.HI/c1-3-22(2)14-13-21-26(23-15-7-4-8-16-23,24-17-9-5-10-18-24)25-19-11-6-12-20-25;/h3-12,15-20H,1-2,13-14,21H2;1H/q+1;/p-1
• InChIKey: PZIPHNDDBQKNHE-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-methylidenehex-5-en-1-yl)triphenylphosphanium iodide
• IUPAC Traditional name: (4-methylidenehex-5-en-1-yl)triphenylphosphanium iodide
• Synonyms: (4-Methylene-5-hexen-1-yl)triphenyl-phosphonium Iodide; (4-Methylene-5-hexenyl)triphenyl-phosphonium Iodide

Database IDs

• CAS Number: 17842-92-1
• PubChem SID: 164229577
• PubChem CID: 21507789

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.4762125
• LogD (pH = 7.4): 6.4762125
• Log P: 6.4762125
• Molar Refractivity: 114.667 cm^3
• Polarizability: 45.059345 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Colourless Solid

DETAILS

Toronto Research Chemicals - M304105

β-Myrcene intermediate.