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133814-19-4
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Basic Information
CAS No.: 133814-19-4
Name: Mivacurium
Molecular Structure:
Molecular Structure of 133814-19-4 (Mivacurium)
Formula: C58H80N2O14
Molecular Weight: 1029.2597
Synonyms: 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]-,[1R-[1R*[E(1'R*)]]]-;Mivacurium;
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Specification

The 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]-,(1R,1'R)-, with CAS registry number 133814-19-4, has the systematic name of (1R,1'R)-2,2'-{[(4E)-1,8-dioxooct-4-ene-1,8-diyl]bis(oxypropane-3,1-diyl)}bis[6,7-dimethoxy-2-methyl-1-(3,4,5-trimethoxybenzyl)-1,2,3,4-tetrahydroisoquinolinium]. And the chemical formula of this chemical is C58H80N2O14.

Physical properties 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]-,(1R,1'R)-: (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.

You can still convert the following datas into molecular structure:
(1)SMILES: 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/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+/t45-,46-,59?,60?/m1/s1
(3)InChIKey: ILVYCEVXHALBSC-OTBYEXOQBO
(4)Std. InChI: InChI=1S/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+/t45-,46-,59?,60?/m1/s1
(5)Std. InChIKey: ILVYCEVXHALBSC-OTBYEXOQSA-N