Cisatracurium-20-methyl Dibenzenesulfonate

Analyte Name

Cisatracurium-20-methyl Dibenzenesulfonate

CAS Number

1193104-85-6

Molecular Formula

C54 H74 N2 O12 . 2 C6 H5 O3 S

Molecular Weight

1257.506

Accurate Mass

1256.516

SMILES

COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@+]2(C)CCC(=O)OCCCCCCOC(=O)CC[N@@+]4(C)CCc5cc(OC)c(OC)cc5[C@H]4Cc6ccc(OC)c(OC)c6)cc1OC.[O-]S(=O)(=O)c7ccccc7.[O-]S(=O)(=O)c8ccccc8

InChI

InChI=1S/C54H74N2O12.2C6H6O3S/c1-55(23-19-39-33-49(63-7)51(65-9)35-41(39)43(55)29-37-15-17-45(59-3)47(31-37)61-5)25-21-53(57)67-27-13-11-12-14-28-68-54(58)22-26-56(2)24-20-40-34-50(64-8)52(66-10)36-42(40)44(56)30-38-16-18-46(60-4)48(32-38)62-6;2*7-10(8,9)6-4-2-1-3-5-6/h15-18,31-36,43-44H,11-14,19-30H2,1-10H3;2*1-5H,(H,7,8,9)/q+2;;/p-2/t43-,44-,55-,56-;;/m1../s1

IUPAC

benzenesulfonate;6-[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-dihydro-1H-isoquinolin-2-ium-2-yl]propanoate

Storage Temperature

-20°C

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat

Purity

>95% (HPLC)