bis[2-[4-[2-(4-methylphenyl)ethynyl]pyridin-1-ium-1-yl]ethyl] octanedioate

Systemtic Name: bis[2-[4-[2-(4-methylphenyl)ethynyl]pyridin-1-ium-1-yl]ethyl] octanedioate Openeye Name: bis[2-[4-[2-(p-tolyl)ethynyl]pyridin-1-ium-1-yl]ethyl] octanedioate CAS Name: octanedioic acid bis[2-[4-[2-(4-methylphenyl)ethynyl]-1-pyridin-1-iumyl]ethyl] ester IUPAC Name: bis[2-[4-[2-(4-methylphenyl)ethynyl]pyridin-1-ium-1-yl]ethyl] octanedioate Traditional Name: suberic acid bis[2-[4-[2-(p-tolyl)ethynyl]pyridin-1-ium-1-yl]ethyl] ester Formula: C40H42N2O4+2 MolecularWeight: 614.77248

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C#CC2=CC=[N+](C=C2)CCOC(=O)CCCCCCC(=O)OCC[N+]3=CC=C(C=C3)C#CC4=CC=C(C=C4)C

Isomeric SMILES

CC1=CC=C(C=C1)C#CC2=CC=[N+](C=C2)CCOC(=O)CCCCCCC(=O)OCC[N+]3=CC=C(C=C3)C#CC4=CC=C(C=C4)C

InChI

InChI=1S/C40H42N2O4/c1-33-9-13-35(14-10-33)17-19-37-21-25-41(26-22-37)29-31-45-39(43)7-5-3-4-6-8-40(44)46-32-30-42-27-23-38(24-28-42)20-18-36-15-11-34(2)12-16-36/h9-16,21-28H,3-8,29-32H2,1-2H3/q+2