Analyte Name

(1R,2R,1'S,2'R)-Cisatracurium Dibesylate

Molecular Formula

C53H72N2O12.2C6H5O3S

Molecular Weight

1243.48

Accurate Mass

1242.51

SMILES

O=S([O-])(C1=CC=CC=C1)=O.COC2=C(OC)C=C([C@H]3CC4=CC(OC)=C(OC)C=C4)C(CC[N@@+]3(CCC(OCCCCCOC(CC[N@+]5(C)[C@@H](CC6=CC(OC)=C(OC)C=C6)C7=CC(OC)=C(C=C7CC5)OC)=O)=O)C)=C2.O=S([O-])(C8=CC=CC=C8)=O

InChI

InChI=1S/C53H72N2O12.2C6H6O3S/c1-54(22-18-38-32-48(62-7)50(64-9)34-40(38)42(54)28-36-14-16-44(58-3)46(30-36)60-5)24-20-52(56)66-26-12-11-13-27-67-53(57)21-25-55(2)23-19-39-33-49(63-8)51(65-10)35-41(39)43(55)29-37-15-17-45(59-4)47(31-37)61-6;2*7-10(8,9)6-4-2-1-3-5-6/h14-17,30-35,42-43H,11-13,18-29H2,1-10H3;2*1-5H,(H,7,8,9)/q+2;;/p-2/t42-,43+,54-,55-;;/m1../s1

IUPAC

(1S,2R)-1-(3,4-dimethoxybenzyl)-2-(3-((5-((3-((1R,2R)-1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanoyl)oxy)pentyl)oxy)-3-oxopropyl)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium di benzene sulphonate benzenesulfonate

Alternate CAS Number

96946-51-9

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat