triiodobismuthane; {5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl}(6-methoxyquinolin-4-yl)methanol

• ChemBase ID: 111222
• Molecular Formular: C20H24BiI3N2O2
• Molecular Mass: 914.11057
• Monoisotopic Mass: 913.87759502
• SMILES: COc1cc2c(ccnc2cc1)C(O)C1CC2CCN1CC2C=C.I[Bi](I)I
• Canonical SMILES: I[Bi](I)I.C=CC1CN2CCC1CC2C(c1ccnc2c1cc(OC)cc2)O
• InChI: InChI=1S/C20H24N2O2.Bi.3HI/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;;;;/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;;3*1H/q;+3;;;/p-3
• InChIKey: LPTSLFZWSPWKGC-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: triiodobismuthane; {5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl}(6-methoxyquinolin-4-yl)methanol
• IUPAC Traditional name: triiodobismuthane quinidine, dihydrate
• Synonyms: QUININE BISMUTH IODIDE

Database IDs

• PubChem SID: 162106519
• PubChem CID: 44135899

CALCULATED PROPERTIES

• Acid pKa: 13.892048
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7213722
• LogD (pH = 7.4): 0.863951
• Log P: 2.513464
• Molar Refractivity: 94.693596 cm^3
• Polarizability: 38.350784 Å^3
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05218213

MP Biomedicals Rare Chemical collection