bis[8-[(3,4-diacetyloxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] decanedioate

Systemtic Name: bis[8-[(3,4-diacetyloxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] decanedioate Openeye Name: bis[8-[(3,4-diacetoxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] decanedioate CAS Name: decanedioic acid bis[8-[(3,4-diacetyloxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] ester IUPAC Name: bis[8-[(3,4-diacetyloxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] decanedioate Traditional Name: sebacic acid bis[8-(3,4-diacetoxybenzyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] ester Formula: C48H66N2O12+2 MolecularWeight: 863.04384

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)OC1=C(C=C(C=C1)C[N+]2(C3CCC2CC(C3)OC(=O)CCCCCCCCC(=O)OC4CC5CCC(C4)[N+]5(C)CC6=CC(=C(C=C6)OC(=O)C)OC(=O)C)C)OC(=O)C

Isomeric SMILES

CC(=O)OC1=C(C=C(C=C1)C[N+]2(C3CCC2CC(C3)OC(=O)CCCCCCCCC(=O)OC4CC5CCC(C4)[N+]5(C)CC6=CC(=C(C=C6)OC(=O)C)OC(=O)C)C)OC(=O)C

InChI

InChI=1S/C48H66N2O12/c1-31(51)57-43-21-15-35(23-45(43)59-33(3)53)29-49(5)37-17-18-38(49)26-41(25-37)61-47(55)13-11-9-7-8-10-12-14-48(56)62-42-27-39-19-20-40(28-42)50(39,6)30-36-16-22-44(58-32(2)52)46(24-36)60-34(4)54/h15-16,21-24,37-42H,7-14,17-20,25-30H2,1-6H3/q+2