Analyte Name

Cisatracurium Iodide

Molecular Formula

C53H72N2O12• 2I

Molecular Weight

1182.98

Accurate Mass

1182.98

SMILES

O=C(OCCCCCOC(CC[N@+]1(CCC2=C([C@H]1CC3=CC(OC)=C(C=C3)OC)C=C(OC)C(OC)=C2)C)=O)CC[N@+]4([C@H](C5=C(CC4)C=C(OC)C(OC)=C5)CC6=CC=C(C(OC)=C6)OC)C.[I-].[I-]

InChI

InChI=1S/C53H72N2O12.2HI/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;;/h14-17,30-35,42-43H,11-13,18-29H2,1-10H3;2*1H/q+2;;/p-2/t42-,43+,54-,55+;;

IUPAC

(1S,2S)-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 iodide

Alternate CAS Number

96946-55-3

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat