The 5'-Methoxylaudanosine, with the CAS registry number 24734-71-2, has the systematic name of 6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline. It is a kind of brown oil, and belongs to the product categories of Aromatics and Heterocycles. And the molecular formula of the chemical is C22H29NO5.
The characteristics of this chemical are as followings: (1)ACD/LogP: 3.33; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.15; (4)ACD/LogD (pH 7.4): 2.83; (5)#H bond acceptors: 6; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 7; (8)Polar Surface Area: 49.39 Å2; (9)Index of Refraction: 1.544; (10)Molar Refractivity: 109.26 cm3; (11)Molar Volume: 345.6 cm3; (12)Polarizability: 43.31×10-24cm3; (13)Surface Tension: 39 dyne/cm; (14)Density: 1.121 g/cm3; (15)Flash Point: 136.2 °C; (16)Enthalpy of Vaporization: 75.96 kJ/mol; (17)Boiling Point: 492.6 °C at 760 mmHg; (18)Vapour Pressure: 7.56E-10 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: CN1CCc2cc(c(cc2C1Cc3cc(c(c(c3)OC)OC)OC)OC)OC
(2)InChI: InChI=1/C22H29NO5/c1-23-8-7-15-12-18(24-2)19(25-3)13-16(15)17(23)9-14-10-20(26-4)22(28-6)21(11-14)27-5/h10-13,17H,7-9H2,1-6H3
(3)InChIKey: ALQIPWOCCJXSKZ-UHFFFAOYAQ
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