bis[3-[6,7-dimethoxy-2-methyl-4-(phenylmethyl)-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] (E)-oct-4-enedioate

Systemtic Name: bis[3-[6,7-dimethoxy-2-methyl-4-(phenylmethyl)-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] (E)-oct-4-enedioate Openeye Name: bis[3-(4-benzyl-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl)propyl] (E)-oct-4-enedioate CAS Name: (E)-4-octenedioic acid bis[3-[6,7-dimethoxy-2-methyl-4-(phenylmethyl)-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] ester IUPAC Name: bis[3-(4-benzyl-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl)propyl] (E)-oct-4-enedioate Traditional Name: (E)-oct-4-enedioic acid bis[3-(4-benzyl-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl)propyl] ester Formula: C52H68N2O8+2 MolecularWeight: 849.10492

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]1(CC(C2=CC(=C(C=C2C1)OC)OC)CC3=CC=CC=C3)CCCOC(=O)CCC=CCCC(=O)OCCC[N+]4(CC(C5=CC(=C(C=C5C4)OC)OC)CC6=CC=CC=C6)C

Isomeric SMILES

C[N+]1(CC(C2=CC(=C(C=C2C1)OC)OC)CC3=CC=CC=C3)CCCOC(=O)CC/C=C/CCC(=O)OCCC[N+]4(CC(C5=CC(=C(C=C5C4)OC)OC)CC6=CC=CC=C6)C

InChI

InChI=1S/C52H68N2O8/c1-53(35-41(29-39-19-11-9-12-20-39)45-33-49(59-5)47(57-3)31-43(45)37-53)25-17-27-61-51(55)23-15-7-8-16-24-52(56)62-28-18-26-54(2)36-42(30-40-21-13-10-14-22-40)46-34-50(60-6)48(58-4)32-44(46)38-54/h7-14,19-22,31-34,41-42H,15-18,23-30,35-38H2,1-6H3/q+2/b8-7+