bis[8,8-bis[(2,5-dimethoxyphenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl] (2S,3S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

Systemtic Name: bis[8,8-bis[(2,5-dimethoxyphenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl] (2S,3S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate Openeye Name: bis[8,8-bis[(2,5-dimethoxyphenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl] (2S,3S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate CAS Name: (2S,3S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid bis[8,8-bis[(2,5-dimethoxyphenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl] ester IUPAC Name: bis[8,8-bis[(2,5-dimethoxyphenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl] (2S,3S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate Traditional Name: (2S,3S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid bis[8,8-bis(2,5-dimethoxybenzyl)-8-azoniabicyclo[3.2.1]octan-3-yl] ester Formula: C59H74N2O12+2 MolecularWeight: 1003.22506

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=C(C=C1)OC)C[N+]2(C3CCC2CC(C3)OC(=O)C4C5CC(C4C(=O)OC6CC7CCC(C6)[N+]7(CC8=C(C=CC(=C8)OC)OC)CC9=C(C=CC(=C9)OC)OC)C=C5)CC1=C(C=CC(=C1)OC)OC

Isomeric SMILES

COC1=CC(=C(C=C1)OC)C[N+]2(C3CCC2CC(C3)OC(=O)[C@@H]4[C@H](C5CC4C=C5)C(=O)OC6CC7CCC(C6)[N+]7(CC8=C(C=CC(=C8)OC)OC)CC9=C(C=CC(=C9)OC)OC)CC1=C(C=CC(=C1)OC)OC

InChI

InChI=1S/C59H74N2O12/c1-64-46-15-19-52(68-5)38(24-46)32-60(33-39-25-47(65-2)16-20-53(39)69-6)42-11-12-43(60)29-50(28-42)72-58(62)56-36-9-10-37(23-36)57(56)59(63)73-51-30-44-13-14-45(31-51)61(44,34-40-26-48(66-3)17-21-54(40)70-7)35-41-27-49(67-4)18-22-55(41)71-8/h9-10,15-22,24-27,36-37,42-45,50-51,56-57H,11-14,23,28-35H2,1-8H3/q+2/t36?,37?,42?,43?,44?,45?,50?,51?,56-,57-/m0/s1