{[5-methoxy-2-(octyloxy)-4-[(triphenylphosphaniumyl)methyl]phenyl]methyl}triphenylphosphanium hydrate dibromide

• ChemBase ID: 138418
• Molecular Formular: C53H58Br2O3P2
• Molecular Mass: 964.781342
• Monoisotopic Mass: 962.22279298
• SMILES: CCCCCCCCOc1cc(c(cc1C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)OC)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.O.[Br-].[Br-]
• Canonical SMILES: CCCCCCCCOc1cc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c(cc1C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)OC.O.[Br-].[Br-]
• InChI: InChI=1S/C53H56O2P2.2BrH.H2O/c1-3-4-5-6-7-26-39-55-53-41-44(42-56(46-27-14-8-15-28-46,47-29-16-9-17-30-47)48-31-18-10-19-32-48)52(54-2)40-45(53)43-57(49-33-20-11-21-34-49,50-35-22-12-23-36-50)51-37-24-13-25-38-51;;;/h8-25,27-38,40-41H,3-7,26,39,42-43H2,1-2H3;2*1H;1H2/q+2;;;/p-2
• InChIKey: KBGMENMCMAHGBO-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: {[5-methoxy-2-(octyloxy)-4-[(triphenylphosphaniumyl)methyl]phenyl]methyl}triphenylphosphanium hydrate dibromide
• IUPAC Traditional name: {[5-methoxy-2-(octyloxy)-4-[(triphenylphosphaniumyl)methyl]phenyl]methyl}triphenylphosphanium hydrate dibromide
• Synonyms: 2-Methoxy-5-octyloxy-1,4-xylenebis(triphenylphosphoniumbromide) hydrate; 2-甲氧基-5-辛氧基-1,4-二甲苯二(三苯基溴化膦) 水合物

Database IDs

• MDL Number: MFCD05664306
• PubChem SID: 24881453; 162232674
• PubChem CID: 16217453

CALCULATED PROPERTIES

• Acid pKa: 11.252386
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 13.518113
• LogD (pH = 7.4): 13.518113
• Log P: 13.518113
• Molar Refractivity: 242.8136 cm^3
• Polarizability: 95.60542 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 181-183 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Empirical Formula (Hill Notation): C53H56Br2O2P2 · xH2O