(2,3,5,6,8,9,11,12-octahydro-1,4,7,10,13-benzopentaoxacyclopentadecin-15-ylmethyl)triphenylphosphanium chloride

• ChemBase ID: 79824
• Molecular Formular: C33H36ClO5P
• Molecular Mass: 579.062701
• Monoisotopic Mass: 578.19888856
• SMILES: [P+](c1ccccc1)(c1ccccc1)(c1ccccc1)Cc1ccc2c(c1)OCCOCCOCCOCCO2.[Cl-]
• Canonical SMILES: C1OCCOCCOCCOc2c(OC1)cc(cc2)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Cl-]
• InChI: InChI=1S/C33H36O5P.ClH/c1-4-10-29(11-5-1)39(30-12-6-2-7-13-30,31-14-8-3-9-15-31)27-28-16-17-32-33(26-28)38-25-23-36-21-19-34-18-20-35-22-24-37-32;/h1-17,26H,18-25,27H2;1H/q+1;/p-1
• InChIKey: FEMPVIGGQYUWRH-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,3,5,6,8,9,11,12-octahydro-1,4,7,10,13-benzopentaoxacyclopentadecin-15-ylmethyl)triphenylphosphanium chloride
• IUPAC Traditional name: (2,3,5,6,8,9,11,12-octahydro-1,4,7,10,13-benzopentaoxacyclopentadecin-15-ylmethyl)triphenylphosphanium chloride
• Synonyms: (2,3,5,6,8,9,11,12-octahydro-1,4,7,10,13-benzopentaoxacyclopentadecin-15-ylmethyl)(triphenyl)phosphonium chloride

Database IDs

• MDL Number: MFCD00218348
• PubChem SID: 162044587
• PubChem CID: 2775501

CALCULATED PROPERTIES

• Acid pKa: 14.776256
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.72447
• LogD (pH = 7.4): 5.72447
• Log P: 5.72447
• Molar Refractivity: 155.9217 cm^3
• Polarizability: 61.341557 Å^3
• Polar Surface Area: 46.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false