Cas no 1193104-81-2 (Isoquinolinium, 2,2'-[(1-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,1'R,2R,2'R)-)

Isoquinolinium, 2,2'-[(1-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,1'R,2R,2'R)- structure
1193104-81-2 structure
Product Name:Isoquinolinium, 2,2'-[(1-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,1'R,2R,2'R)-
CAS No:1193104-81-2
MF:C54H74N2O12
MW:943.171576976776
CID:1081008
PubChem ID:56605135
Update Time:2025-04-20

Isoquinolinium, 2,2'-[(1-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,1'R,2R,2'R)- Chemical and Physical Properties

Names and Identifiers

    • Isoquinolinium, 2,2'-[(1-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,1'R,2R,2'R)-
    • 5-[3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoyloxy]hexyl 3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihy
    • Isoquinolinium, 2,2'-[(1-methyl-1,5-pentanediyl)bis[oxy(3-oxo-3,1-propanediyl)]]bis[1-[(3,4-dimethoxyphenyl)methyl]-1,2...
    • (1R,?1'R,?2R,?2'R)?-?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-?Isoquinolinium Dibenzenesulfonate; Atracurium EP Impurity K
    • 1193104-82-3
    • (R)-cis-5xi-MethylAtracuriumDibesylate
    • 1193104-81-2
    • DTXSID20717941
    • (R)-cis-5?-Methyl Atracurium Dibesylate
    • (R)-cis-5xi-Methyl Atracurium Dibesylate
    • (1R,2R,1'R,2'R)-2,2'-{Hexane-1,5-diylbis[oxy(3-oxopropane-3,1-diyl)]}bis{1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium}
    • Inchi： 1S/C54H74N2O12/c1-36(68-54(58)22-26-56(3)24-20-40-33-50(64-9)52(66-11)35-42(40)44(56)29-38-16-18-46(60-5)48(31-38)62-7)14-12-13-27-67-53(57)21-25-55(2)23-19-39-32-49(63-8)51(65-10)34-41(39)43(55)28-37-15-17-45(59-4)47(30-37)61-6/h15-18,30-36,43-44H,12-14,19-29H2,1-11H3/q+2/t36?,43-,44-,55-,56-/m1/s1
    • InChI Key： PAKVVHQJBKSXKI-MNBFTIRFSA-N
    • SMILES： O(C(C)CCCCOC(CC[N@@+]1(C)CCC2C=C(C(=CC=2[C@H]1CC1C=CC(=C(C=1)OC)OC)OC)OC)=O)C(CC[N@@+]1(C)CCC2C=C(C(=CC=2[C@H]1CC1C=CC(=C(C=1)OC)OC)OC)OC)=O

Computed Properties

  • Exact Mass: 942.52417580g/mol
  • Monoisotopic Mass: 942.52417580g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 12
  • Heavy Atom Count: 68
  • Rotatable Bond Count: 26
  • Complexity: 1530
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 4
  • Undefined Atom Stereocenter Count : 1
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 8.3
  • Topological Polar Surface Area: 126?2

Isoquinolinium, 2,2'-[(1-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,1'R,2R,2'R)- Related Literature

1193104-81-2 (Isoquinolinium, 2,2'-[(1-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,1'R,2R,2'R)-) Related Products

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