Isoquinolinium,2,2'-[(1,8-dioxo-4-octene-1,8-diyl)bis(oxy-3,1-propanediyl)]bis[1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-(9CI) (106791-40-6)

The 2,2'-[(1,8-Dioxo-4-octene-1,8-diyl)bis(oxy-3,1-propanediyl)]bis[1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]isoquinolinium, with the cas number 106791-40-6, is also called Isoquinolinium,2,2'-[(1,8-dioxo-4-octene-1,8-diyl)bis(oxy-3,1-propanediyl)]bis[1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-(9CI). Its molecular formula is?C₅₈H₈₀N₂O₁₄. It is?a short-acting nondepolarizing agent.

The properties of the chemical are: (1)ACD/LogP: 0.37; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 0.37; (4)ACD/LogD (pH 7.4): 0.37; (5)ACD/BCF (pH 5.5): 1.12; (6)ACD/BCF (pH 7.4): 1.12; (7)ACD/KOC (pH 5.5): 37.66; (8)ACD/KOC (pH 7.4): 37.66; (9)#H bond acceptors: 16; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 30; (12)Polar Surface Area: 144.9??².

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCCC[N+]2(C)C(c1cc(OC)c(OC)cc1CC2)Cc3cc(OC)c(OC)c(OC)c3)CC/C=C/CCC(=O)OCCC[N+]5(C(c4c(cc(OC)c(OC)c4)CC5)Cc6cc(OC)c(OC)c(OC)c6)C
(2)InChI: InChI=1/C58H80N2O14/c1-59(25-21-41-35-47(63-3)49(65-5)37-43(41)45(59)29-39-31-51(67-7)57(71-11)52(32-39)68-8)23-17-27-73-55(61)19-15-13-14-16-20-56(62)74-28-18-24-60(2)26-22-42-36-48(64-4)50(66-6)38-44(42)46(60)30-40-33-53(69-9)58(72-12)54(34-40)70-10/h13-14,31-38,45-46H,15-30H2,1-12H3/q+2/b14-13+
(3)InChIKey: ILVYCEVXHALBSC-BUHFOSPRBK