Quinine benzoate (750-88-9)

The Quinine benzoate with the cas number 750-88-9 is also called (8alpha,9R)-6'-methoxycinchonan-9-ol benzoate (1:1). The IUPAC name is benzoic acid; (S)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol. Its EINECS registry number is 212-026-1. The molecular formula is C₂₀H₂₄N₂O₂^.C₇H₆O₂.

The properties of the chemical are: (1)ACD/LogP: 3.44; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.35; (4)ACD/LogD (pH 7.4): 1.6; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 3.48; (7)ACD/KOC (pH 5.5): 1.45; (8)ACD/KOC (pH 7.4): 25.45; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 34.59 Å²; (13)Enthalpy of Vaporization: 80.41 kJ/mol; (14)Vapour Pressure: 1.19×10^-10 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c1ccccc1.O(c4cc1c(nccc1[C@@H](O)[C@H]2N3CCC(C2)[C@@H](/C=C)C3)cc4)C
(2)InChI: InChI=1/C20H24N2O2.C7H6O2/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;8-7(9)6-4-2-1-3-5-6/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;1-5H,(H,8,9)/t13-,14?,19-,20+;/m0./s1
(3)InChIKey: AQHKBFWCAHXPDT-YYQSSQEEBS