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CAS 213998-46-0

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Isoquinolinium, 2-[3-[[(2Z)-2-chloro-1,4-dioxo-4-[3-[(1S,2R)-1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-(3,4,5-trimethoxyphenyl)isoquinolinio]propoxy]-2-butenyl]oxy]propyl]-1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-, chloride (1:2), (1R,2S)-

Description:
Isoquinolinium, with the CAS number 213998-46-0, is a complex organic compound characterized by its isoquinolinium structure, which is a derivative of isoquinoline. This substance features a quaternary ammonium ion, indicating it carries a positive charge due to the presence of a nitrogen atom bonded to four carbon atoms. The compound includes multiple functional groups, such as dioxo and methoxy groups, which contribute to its chemical reactivity and solubility properties. The presence of a chloro substituent and a butenyl ether linkage suggests potential for various chemical interactions, making it of interest in medicinal chemistry and drug design. The stereochemistry indicated by the (1R,2S) configuration suggests specific spatial arrangements of atoms, which can influence the biological activity and pharmacokinetics of the compound. Overall, isoquinolinium derivatives are often studied for their potential therapeutic applications, particularly in the fields of neuropharmacology and cancer research, due to their structural complexity and ability to interact with biological targets.
Formula:C53H69ClN2O14·2Cl
InChI:InChI=1S/C53H69ClN2O14.2ClH/c1-55(19-15-34-26-41(59-3)43(61-5)30-37(34)40(55)23-33-24-45(63-7)51(67-11)46(25-33)64-8)17-13-22-70-53(58)39(54)32-49(57)69-21-14-18-56(2)20-16-35-27-42(60-4)44(62-6)31-38(35)50(56)36-28-47(65-9)52(68-12)48(29-36)66-10;;/h24-32,40,50H,13-23H2,1-12H3;2*1H/q+2;;/p-2/b39-32-;;/t40-,50+,55-,56+;;/m1../s1
InChI key:InChIKey=SDIFKXLSGXCGEN-WJUBNSBASA-L
SMILES:C(CCOC(/C=C(/C(OCCC[N@@+]1(C)[C@H](CC2=CC(OC)=C(OC)C(OC)=C2)C=3C(CC1)=CC(OC)=C(OC)C3)=O)\Cl)=O)[N@+]4(C)[C@H](C=5C(CC4)=CC(OC)=C(OC)C5)C6=CC(OC)=C(OC)C(OC)=C6.[Cl-]
Synonyms:
  • GW 280430A
  • Gantacurium chloride
  • Isoquinolinium, 2-[3-[[(2Z)-2-chloro-1,4-dioxo-4-[3-[(1S,2R)-1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-(3,4,5-trimethoxyphenyl)isoquinolinio]propoxy]-2-butenyl]oxy]propyl]-1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-, chloride (1:2), (1R,2S)-
  • Isoquinolinium, 2-[3-[[(2Z)-2-chloro-1,4-dioxo-4-[3-[(1S,2R)-1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-(3,4,5-trimethoxyphenyl)isoquinolinio]propoxy]-2-butenyl]oxy]propyl]-1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-, dichloride, (1R,2S)-
  • GW 280430
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