[5-(dimethylamino)-2-phenyl-1,3-oxazol-4-yl]triphenylphosphanium iodide

• ChemBase ID: 85245
• Molecular Formular: C29H26IN2OP
• Molecular Mass: 576.407771
• Monoisotopic Mass: 576.08274809
• SMILES: n1c(c2ccccc2)oc(c1[P+](c1ccccc1)(c1ccccc1)c1ccccc1)N(C)C.[I-]
• Canonical SMILES: CN(c1oc(nc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1)C.[I-]
• InChI: InChI=1S/C29H26N2OP.HI/c1-31(2)29-28(30-27(32-29)23-15-7-3-8-16-23)33(24-17-9-4-10-18-24,25-19-11-5-12-20-25)26-21-13-6-14-22-26;/h3-22H,1-2H3;1H/q+1;/p-1
• InChIKey: VIBYHTSGDOAVBT-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(dimethylamino)-2-phenyl-1,3-oxazol-4-yl]triphenylphosphanium iodide
• IUPAC Traditional name: [5-(dimethylamino)-2-phenyl-1,3-oxazol-4-yl]triphenylphosphanium iodide
• Synonyms: N,N-dimethyl-N-[2-phenyl-4-(1,1,1-triphenylphosphonio)-1,3-oxazol-5-yl]amine iodide

Database IDs

• MDL Number: MFCD00547040
• PubChem SID: 162072361
• PubChem CID: 2795245

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.8366475
• LogD (pH = 7.4): 6.8366475
• Log P: 6.8366475
• Molar Refractivity: 146.9036 cm^3
• Polarizability: 53.205906 Å^3
• Polar Surface Area: 29.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false