ChemSpider 2D Image | (1R,2S,1'S,2'R)-2,2'-[(1,4-Dioxo-1,4-butanediyl)bis(oxy-3,1-propanediyl)]bis[6,7,8-trimethoxy-2-methyl-1-(3,4,5-trimethoxybenzyl)-1,2,3,4-tetrahydroisoquinolinium] | C56H78N2O16

(1R,2S,1'S,2'R)-2,2'-[(1,4-Dioxo-1,4-butanediyl)bis(oxy-3,1-propanediyl)]bis[6,7,8-trimethoxy-2-methyl-1-(3,4,5-trimethoxybenzyl)-1,2,3,4-tetrahydroisoquinolinium]

  • Molecular FormulaC56H78N2O16
  • Average mass1035.221 Da
  • Monoisotopic mass1034.534058 Da
  • ChemSpider ID4447607

  • Charge - Charge

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1R,2S,1'S,2'R)-2,2'-[(1,4-Dioxo-1,4-butandiyl)bis(oxy-3,1-propandiyl)]bis[6,7,8-trimethoxy-2-methyl-1-(3,4,5-trimethoxybenzyl)-1,2,3,4-tetrahydroisochinolinium] [German] [ACD/IUPAC Name]
(1R,2S,1'S,2'R)-2,2'-[(1,4-Dioxo-1,4-butanediyl)bis(oxy-3,1-propanediyl)]bis[6,7,8-triméthoxy-2-méthyl-1-(3,4,5-triméthoxybenzyl)-1,2,3,4-tétrahydroisoquinoléinium] [French] [ACD/IUPAC Name]
(1R,2S,1'S,2'R)-2,2'-[(1,4-Dioxo-1,4-butanediyl)bis(oxy-3,1-propanediyl)]bis[6,7,8-trimethoxy-2-methyl-1-(3,4,5-trimethoxybenzyl)-1,2,3,4-tetrahydroisoquinolinium] [ACD/IUPAC Name]
Isoquinolinium, 2,2'-[(1,4-dioxo-1,4-butanediyl)bis(oxy-3,1-propanediyl)]bis[1,2,3,4-tetrahydro-6,7,8-trimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-, (1R,2S,1'S,2'R)- [ACD/Index Name]
(1R,2S,1'S,2'R)-2,2'-[(1,4-dioxobutane-1,4-diyl)bis(oxypropane-3,1-diyl)]bis[6,7,8-trimethoxy-2-methyl-1-(3,4,5-trimethoxybenzyl)-1,2,3,4-tetrahydroisoquinolinium]
(1R,2S,1'S,2'R)-doxacurium
106791-39-3 [RN]
133814-18-3 [RN]
bis[3-[(1R,2S)-6,7,8-trimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] butanedioate
butanedioic acid bis[3-[(1R,2S)-6,7,8-trimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] ester
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  • Miscellaneous

    • Chemical Class:

      The (1R,1'S,2S,2'R) isomer of 2,2'-[(1,4-dioxobutane-1,4-diyl)bis(oxypropane-3,1-diyl)]bis[6,7,8-trimethoxy-2-methyl-1-(3,4,5-trimet; hoxybenzyl)-1,2,3,4-tetrahydroisoquinolinium]. It is the meso-isom er which has a trans configuration at the 1 and 2 positions of the tetrahydroisoquinolinium rings. ChEBI CHEBI:59818
      The (1R,1'S,2S,2'R) isomer of 2,2'-[(1,4-dioxobutane-1,4-diyl)bis(oxypropane-3,1-diyl)]bis[6,7,8-trimethoxy-2-methyl-1-(3,4,5-trimethoxybenzyl)-1,2,3,4-tetrahydroisoquinolinium]. It is the meso-isomer which has a trans configuration at the 1 and 2 positions of the tetrahydroisoquinolinium rings. ChEBI CHEBI:59818

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: 18
#H bond donors: 0
#Freely Rotating Bonds: 29
#Rule of 5 Violations: 2
ACD/LogP: -1.62
ACD/LogD (pH 5.5): -2.45
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.10
ACD/LogD (pH 7.4): -2.45
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.10
Polar Surface Area: 163 Å2
Polarizability:
Surface Tension:
Molar Volume:

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