ChemSpider 2D Image | (1S,2R)-2-(3-{[(2Z)-3-Chloro-4-{3-[(1R,2S)-6,7-dimethoxy-2-methyl-1-(3,4,5-trimethoxybenzyl)-3,4-dihydro-2(1H)-isoquinoliniumyl]propoxy}-4-oxo-2-butenoyl]oxy}propyl)-6,7-dimethoxy-2-methyl-1-(3,4,5-tr imethoxyphenyl)-1,2,3,4-tetrahydroisoquinolinium | C53H69ClN2O14

(1S,2R)-2-(3-{[(2Z)-3-Chloro-4-{3-[(1R,2S)-6,7-dimethoxy-2-methyl-1-(3,4,5-trimethoxybenzyl)-3,4-dihydro-2(1H)-isoquinoliniumyl]propoxy}-4-oxo-2-butenoyl]oxy}propyl)-6,7-dimethoxy-2-methyl-1-(3,4,5-tr imethoxyphenyl)-1,2,3,4-tetrahydroisoquinolinium

  • Molecular FormulaC53H69ClN2O14
  • Average mass993.572 Da
  • Monoisotopic mass992.442627 Da
  • ChemSpider ID8278016

  • 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

(1S,2R)-2-(3-{[(2Z)-3-Chlor-4-{3-[(1R,2S)-6,7-dimethoxy-2-methyl-1-(3,4,5-trimethoxybenzyl)-3,4-dihydro-2(1H)-isochinoliniumyl]propoxy}-4-oxo-2-butenoyl]oxy}propyl)-6,7-dimethoxy-2-methyl-1-(3,4,5-tri methoxyphenyl)-1,2,3,4-tetrahydroisochinolinium [German] [ACD/IUPAC Name]
(1S,2R)-2-(3-{[(2Z)-3-Chloro-4-{3-[(1R,2S)-6,7-diméthoxy-2-méthyl-1-(3,4,5-triméthoxybenzyl)-3,4-dihydro-2(1H)-isoquinoléiniumyl]propoxy}-4-oxo-2-butenoyl]oxy}propyl)-6,7-diméthoxy-2-méthyl-1-(3,4,5-t riméthoxyphényl)-1,2,3,4-tétrahydroisoquinoléinium [French] [ACD/IUPAC Name]
(1S,2R)-2-(3-{[(2Z)-3-Chloro-4-{3-[(1R,2S)-6,7-dimethoxy-2-methyl-1-(3,4,5-trimethoxybenzyl)-3,4-dihydro-2(1H)-isoquinoliniumyl]propoxy}-4-oxo-2-butenoyl]oxy}propyl)-6,7-dimethoxy-2-methyl-1-(3,4,5-tr imethoxyphenyl)-1,2,3,4-tetrahydroisoquinolinium [ACD/IUPAC Name]
Isoquinolinium, 2-[3-[[(2Z)-2-chloro-4-[3-[(1S,2R)-3,4-dihydro-6,7-dimethoxy-2-methyl-1-(3,4,5-trimethoxyphenyl)-2(1H)-isoquinoliniumyl]propoxy]-1,4-dioxo-2-buten-1-yl]oxy]propyl]-1,2,3,4-tetrahydro-6 ,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-, (1R,2S)- [ACD/Index Name]
758669-50-0 [RN]
GANTACURIUM
UNII:N9VK9ZO25E
UNII-N9VK9ZO25E

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: 25
#Rule of 5 Violations: 2
ACD/LogP: -0.68
ACD/LogD (pH 5.5): -2.10
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.71
ACD/LogD (pH 7.4): -2.10
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.71
Polar Surface Area: 145 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


Advertisement