ChemSpider 2D Image | (1R,2S,1'R,2'S)-2,2'-{[(4E)-1,8-Dioxo-4-octene-1,8-diyl]bis(oxy-3,1-propanediyl)}bis[6,7-dimethoxy-2-methyl-1-(3,4,5-trimethoxybenzyl)-1,2,3,4-tetrahydroisoquinolinium] | C58H80N2O14

(1R,2S,1'R,2'S)-2,2'-{[(4E)-1,8-Dioxo-4-octene-1,8-diyl]bis(oxy-3,1-propanediyl)}bis[6,7-dimethoxy-2-methyl-1-(3,4,5-trimethoxybenzyl)-1,2,3,4-tetrahydroisoquinolinium]

  • Molecular FormulaC58H80N2O14
  • Average mass1029.260 Da
  • Monoisotopic mass1028.559814 Da
  • ChemSpider ID18586040
  • Charge - Charge

    Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres


More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(1R,2S,1'R,2'S)-2,2'-{[(4E)-1,8-Dioxo-4-octen-1,8-diyl]bis(oxy-3,1-propandiyl)}bis[6,7-dimethoxy-2-methyl-1-(3,4,5-trimethoxybenzyl)-1,2,3,4-tetrahydroisochinolinium] [German] [ACD/IUPAC Name]
(1R,2S,1'R,2'S)-2,2'-{[(4E)-1,8-Dioxo-4-octène-1,8-diyl]bis(oxy-3,1-propanediyl)}bis[6,7-diméthoxy-2-méthyl-1-(3,4,5-triméthoxybenzyl)-1,2,3,4-tétrahydroisoquinoléinium] [French] [ACD/IUPAC Name]
(1R,2S,1'R,2'S)-2,2'-{[(4E)-1,8-Dioxo-4-octene-1,8-diyl]bis(oxy-3,1-propanediyl)}bis[6,7-dimethoxy-2-methyl-1-(3,4,5-trimethoxybenzyl)-1,2,3,4-tetrahydroisoquinolinium] [ACD/IUPAC Name]
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,2S,1'R,2'S)- [ACD/Index Name]
(E)-oct-4-enedioic acid bis[3-[(1R,2R)-6,7-dimethoxy-2-methyl-1-(3,4,5-trimethoxybenzyl)-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] ester
(E)-oct-4-enedioic acid bis[3-[(1R,2R)-6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] ester
133814-19-4 [RN]
bis[3-[(1R,2R)-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
Mivacurium [Wiki]
UNII-77D66S9Q93

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 16
#H bond donors: 0
#Freely Rotating Bonds: 30
#Rule of 5 Violations: 2
ACD/LogP: 0.37
ACD/LogD (pH 5.5): 0.37
ACD/BCF (pH 5.5): 1.12
ACD/KOC (pH 5.5): 37.66
ACD/LogD (pH 7.4): 0.37
ACD/BCF (pH 7.4): 1.12
ACD/KOC (pH 7.4): 37.66
Polar Surface Area: 145 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site






Advertisement