Analyte Name

(cis-trans)-Atracurium Dibesylate Mixture

Molecular Formula

C53H72N2O12•2(C6H5O3S)

Molecular Weight

1243.48

Accurate Mass

1242.51

SMILES

O=S(C1=CC=CC=C1)([O-])=O.O=S(C2=CC=CC=C2)([O-])=O.O=S(C3=CC=CC=C3)([O-])=O.O=C(CC[N@+]4(CCC5=CC(OC)=C(C=C5[C@H]4CC6=CC=C(C(OC)=C6)OC)OC)C)OCCCCCOC(CC[N@+]7(CCC8=C([C@@H]7CC9=CC(OC)=C(C=C9)OC)C=C(OC)C(OC)=C8)C)=O.O=C(CC[N@+]%10(CCC%11=CC(OC)=C(C=C%11[C@H]%10CC%12=CC=C(C(OC)=C%12)OC)OC)C)OCCCCCOC(CC[N@@+]%13(CCC%14=C([C@H]%13CC%15=CC(OC)=C(C=C%15)OC)C=C(OC)C(OC)=C%14)C)=O.O=S(C%16=CC=CC=C%16)([O-])=O

InChI

InChI=1S/2C53H72N2O12.4C6H6O3S/c2*1-54(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;4*7-10(8,9)6-4-2-1-3-5-6/h2*14-17,30-35,42-43H,11-13,18-29H2,1-10H3;4*1-5H,(H,7,8,9)/q2*+2;;;;/p-4/t42-,43+,54-,55-;42-,43-,54-,55+;;;;/m11..../s1

IUPAC

(1R,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 (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 benzenesulfonate

Alternate CAS Number

Mixture of: 155976-49-1 and 1599467-97-6

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat