Mivacurium chloride

The Mivacurium chloride, with the CAS registry number 106861-44-3, is also known as [R-[R*,R*-(E)]]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)isoquinolinium] dichloride. It belongs to the product categories of Intermediates & Fine Chemicals; Neurochemicals; Pharmaceuticals. This chemical's molecular formula is C₅₈H₈₀Cl₂N₂O₁₄ and molecular weight is 1100.17. What's more, its IUPAC name is called bis[3-[(1R)-6,7-Dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,
4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] (E)-oct-4-enedioate dichloride. This chemical is off-white solid and can be used as non-depolarizing neuromuscular blocking agent and muscle relaxant. Its classification code is Neuromuscular Blocking Agent.

Physical properties about Mivacurium chloride 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 Å².

Preparation of Isoquinolinium,2,2'-[[(4E)-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]-,chloride (1:2), (1R,1'R)-: this chemical can be prepared by 5,8 - Dimethyl oxygen radicals - N - methyl poppy alkali.

The reaction occurs with reagent Dichloroethane at ambient temperature.

You can still convert the following datas into molecular structure:
(1) SMILES: [Cl-].[Cl-].O=C(OCCC[N+]2(C)[C@@H](c1cc(OC)c(OC)cc1CC2)Cc3cc(OC)c(OC)c(OC)c3)CC/C=C/CCC(=O)OCCC[N+]5([C@@H](c4c(cc(OC)c(OC)c4)CC5)Cc6cc(OC)c(OC)c(OC)c6)C
(2) InChI: InChI=1/C58H80N2O14.2ClH/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;2*1H/q+2;;/p-2/b14-13+;;/t45-,46-,59?,60?;;/m1../s1
(3) InChIKey: WMSYWJSZGVOIJW-FELKVYMHBI