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)-

CAS Registry Number®

213998-46-0

CAS Name

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)-

Molecular Formula

C53H69ClN2O14.2Cl

Cite this Page

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)-.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=213998-46-0 (retrieved 2024-11-22) (CAS RN: 213998-46-0).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

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

InChIKey

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-]

Canonical SMILES

[Cl-].O=C(OCCC[N+]1(C)CCC2=CC(OC)=C(OC)C=C2C1C3=CC(OC)=C(OC)C(OC)=C3)C=C(Cl)C(=O)OCCC[N+]4(C)CCC5=CC(OC)=C(OC)C=C5C4CC6=CC(OC)=C(OC)C(OC)=C6

Other Names for this Substance

  • 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 280430A
  • Gantacurium chloride
  • GW 280430

View All

Deleted or Replaced CAS Registry Numbers

287980-51-2

CAS INSIGHTSTM
Targeted protein degrader structure, illustration