[5-(azepan-1-yl)-2-(2-phenylethenyl)-1,3-oxazol-4-yl]triphenylphosphanium iodide

• ChemBase ID: 82107
• Molecular Formular: C35H34IN2OP
• Molecular Mass: 656.535491
• Monoisotopic Mass: 656.14534835
• SMILES: n1c(/C=C/c2ccccc2)oc(c1[P+](c1ccccc1)(c1ccccc1)c1ccccc1)N1CCCCCC1.[I-]
• Canonical SMILES: c1ccc(cc1)/C=C/c1oc(c(n1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1)N1CCCCCC1.[I-]
• InChI: InChI=1S/C35H34N2OP.HI/c1-2-16-28-37(27-15-1)35-34(36-33(38-35)26-25-29-17-7-3-8-18-29)39(30-19-9-4-10-20-30,31-21-11-5-12-22-31)32-23-13-6-14-24-32;/h3-14,17-26H,1-2,15-16,27-28H2;1H/q+1;/p-1
• InChIKey: HCMDPZKCUIADOX-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(azepan-1-yl)-2-(2-phenylethenyl)-1,3-oxazol-4-yl]triphenylphosphanium iodide
• IUPAC Traditional name: [5-(azepan-1-yl)-2-(2-phenylethenyl)-1,3-oxazol-4-yl]triphenylphosphanium iodide
• Synonyms: (2-Styryl-5-azepan-1-yl-1,3-oxazol-4-yl)(triphenyl)phosphonium iodide

Database IDs

• MDL Number: MFCD00790538
• PubChem SID: 162069226
• PubChem CID: 5708911

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 8.6720085
• LogD (pH = 7.4): 8.6720085
• Log P: 8.6720085
• Molar Refractivity: 163.4019 cm^3
• Polarizability: 62.756878 Å^3
• Polar Surface Area: 29.27 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false