bis[2-[3-[(3,4-dimethoxyphenyl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl] octanedioate dibromide

Systemtic Name: bis[2-[3-[(3,4-dimethoxyphenyl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl] octanedioate dibromide Openeye Name: bis[2-[3-[(3,4-dimethoxyphenyl)methyl]-4-methyl-thiazol-3-ium-5-yl]ethyl] octanedioate dibromide CAS Name: octanedioic acid bis[2-[3-[(3,4-dimethoxyphenyl)methyl]-4-methyl-5-thiazol-3-iumyl]ethyl] ester dibromide IUPAC Name: bis[2-[3-[(3,4-dimethoxyphenyl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl] octanedioate dibromide Traditional Name: suberic acid bis[2-(4-methyl-3-veratryl-thiazol-3-ium-5-yl)ethyl] ester dibromide Formula: C38H50Br2N2O8S2 MolecularWeight: 886.7502

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=C(SC=[N+]1CC2=CC(=C(C=C2)OC)OC)CCOC(=O)CCCCCCC(=O)OCCC3=C([N+](=CS3)CC4=CC(=C(C=C4)OC)OC)C.[Br-].[Br-]

Isomeric SMILES

CC1=C(SC=[N+]1CC2=CC(=C(C=C2)OC)OC)CCOC(=O)CCCCCCC(=O)OCCC3=C([N+](=CS3)CC4=CC(=C(C=C4)OC)OC)C.[Br-].[Br-]

InChI

InChI=1S/C38H50N2O8S2.2BrH/c1-27-35(49-25-39(27)23-29-13-15-31(43-3)33(21-29)45-5)17-19-47-37(41)11-9-7-8-10-12-38(42)48-20-18-36-28(2)40(26-50-36)24-30-14-16-32(44-4)34(22-30)46-6;;/h13-16,21-22,25-26H,7-12,17-20,23-24H2,1-6H3;2*1H/q+2;;/p-2