[2-(4-methylphenyl)-5-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1,3-oxazol-4-yl]triphenylphosphanium perchlorate

• ChemBase ID: 193295
• Molecular Formular: C39H35ClN3O6P
• Molecular Mass: 708.138461
• Monoisotopic Mass: 707.19520017
• SMILES: c1(c(oc(n1)c1ccc(cc1)C)N1C[C@H]2c3n(c(=O)ccc3)C[C@@H](C1)C2)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Cl](=O)(=O)(=O)[O-]
• Canonical SMILES: [O-][Cl](=O)(=O)=O.Cc1ccc(cc1)c1oc(c(n1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C39H35N3O2P.ClHO4/c1-28-20-22-30(23-21-28)37-40-38(39(44-37)41-25-29-24-31(27-41)35-18-11-19-36(43)42(35)26-29)45(32-12-5-2-6-13-32,33-14-7-3-8-15-33)34-16-9-4-10-17-34;2-1(3,4)5/h2-23,29,31H,24-27H2,1H3;(H,2,3,4,5)/q+1;/p-1/t29?,31-;/m0./s1
• InChIKey: ORAGLDOCTLXETH-ZKAHVSEZSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(4-methylphenyl)-5-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]-1,3-oxazol-4-yl]triphenylphosphanium perchlorate
• IUPAC Traditional name: [2-(4-methylphenyl)-5-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]-1,3-oxazol-4-yl]triphenylphosphanium perchlorate

Database IDs

• PubChem SID: 164249205
• PubChem CID: 52993774

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 7.2630935
• LogD (pH = 7.4): 7.263094
• Log P: 7.263094
• Molar Refractivity: 194.1797 cm^3
• Polarizability: 70.04753 Å^3
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: ClO4-
• Classification: Derivatives & analogs of Natural Compounds