[2-(4-methoxyphenyl)-5-[(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: 192951
• Molecular Formular: C39H35ClN3O7P
• Molecular Mass: 724.137861
• Monoisotopic Mass: 723.19011479
• SMILES: c1(c(oc(n1)c1ccc(cc1)OC)N1CC2c3n(c(=O)ccc3)C[C@@H](C1)C2)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Cl](=O)(=O)(=O)[O-]
• Canonical SMILES: [O-][Cl](=O)(=O)=O.COc1ccc(cc1)c1oc(c(n1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1)N1C[C@H]2CC(C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C39H35N3O3P.ClHO4/c1-44-31-22-20-29(21-23-31)37-40-38(39(45-37)41-25-28-24-30(27-41)35-18-11-19-36(43)42(35)26-28)46(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/h2-23,28,30H,24-27H2,1H3;(H,2,3,4,5)/q+1;/p-1
• InChIKey: YBGJHWOQBRWKCS-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(4-methoxyphenyl)-5-[(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-methoxyphenyl)-5-[(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: 164248861
• PubChem CID: 44654731

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 6.592001
• LogD (pH = 7.4): 6.592001
• Log P: 6.592001
• Molar Refractivity: 195.6017 cm^3
• Polarizability: 70.77743 Å^3
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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