ChemSpider 2D Image | (1R,2R,1'R,2'R)-2,2'-{(3-Methyl-1,5-pentanediyl)bis[oxy(3-oxo-3,1-propanediyl)]}bis[1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolinium] | C54H74N2O12

(1R,2R,1'R,2'R)-2,2'-{(3-Methyl-1,5-pentanediyl)bis[oxy(3-oxo-3,1-propanediyl)]}bis[1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolinium]

  • Molecular FormulaC54H74N2O12
  • Average mass943.170 Da
  • Monoisotopic mass942.523071 Da
  • ChemSpider ID57564599

  • Charge - Charge

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1R,2R,1'R,2'R)-2,2'-{(3-Methyl-1,5-pentandiyl)bis[oxy(3-oxo-3,1-propandiyl)]}bis[1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisochinolinium] [German] [ACD/IUPAC Name]
(1R,2R,1'R,2'R)-2,2'-{(3-Méthyl-1,5-pentanediyl)bis[oxy(3-oxo-3,1-propanediyl)]}bis[1-(3,4-diméthoxybenzyl)-6,7-diméthoxy-2-méthyl-1,2,3,4-tétrahydroisoquinoléinium] [French] [ACD/IUPAC Name]
(1R,2R,1'R,2'R)-2,2'-{(3-Methyl-1,5-pentanediyl)bis[oxy(3-oxo-3,1-propanediyl)]}bis[1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolinium] [ACD/IUPAC Name]
Isoquinolinium, 2,2'-[(3-methyl-1,5-pentanediyl)bis[oxy(3-oxo-3,1-propanediyl)]]bis[1-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-, (1R,2R,1'R,2'R)- [ACD/Index Name]
(1R,2R,1'R,2'R)-2,2'-{(3-Methylpentane-1,5-diyl)bis[oxy(3-oxopropane-3,1-diyl)]}bis{1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium}
1193104-79-8 [RN]

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: 14
#H bond donors: 0
#Freely Rotating Bonds: 26
#Rule of 5 Violations: 2
ACD/LogP: 1.38
ACD/LogD (pH 5.5): -1.11
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.94
ACD/LogD (pH 7.4): -1.11
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.94
Polar Surface Area: 126 Å2
Polarizability:
Surface Tension:
Molar Volume:

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