bis[2-(3-hexadecyl-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl] benzene-1,4-dicarboxylate dibromide

Systemtic Name: bis[2-(3-hexadecyl-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl] benzene-1,4-dicarboxylate dibromide Openeye Name: bis[2-(3-hexadecyl-4-methyl-thiazol-3-ium-5-yl)ethyl] benzene-1,4-dicarboxylate dibromide CAS Name: benzene-1,4-dicarboxylic acid bis[2-(3-hexadecyl-4-methyl-5-thiazol-3-iumyl)ethyl] ester dibromide IUPAC Name: bis[2-(3-hexadecyl-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl] benzene-1,4-dicarboxylate dibromide Traditional Name: benzene-1,4-dicarboxylic acid bis[2-(3-cetyl-4-methyl-thiazol-3-ium-5-yl)ethyl] ester dibromide Formula: C52H86Br2N2O4S2 MolecularWeight: 1027.18824

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCC[N+]1=CSC(=C1C)CCOC(=O)C2=CC=C(C=C2)C(=O)OCCC3=C([N+](=CS3)CCCCCCCCCCCCCCCC)C.[Br-].[Br-]

Isomeric SMILES

CCCCCCCCCCCCCCCC[N+]1=CSC(=C1C)CCOC(=O)C2=CC=C(C=C2)C(=O)OCCC3=C([N+](=CS3)CCCCCCCCCCCCCCCC)C.[Br-].[Br-]

InChI

InChI=1S/C52H86N2O4S2.2BrH/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-39-53-43-59-49(45(53)3)37-41-57-51(55)47-33-35-48(36-34-47)52(56)58-42-38-50-46(4)54(44-60-50)40-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;;/h33-36,43-44H,5-32,37-42H2,1-4H3;2*1H/q+2;;/p-2