bis[1-[(4-propanoyloxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] decanedioate

Systemtic Name: bis[1-[(4-propanoyloxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] decanedioate Openeye Name: bis[1-[(4-propanoyloxyphenyl)methyl]quinuclidin-1-ium-3-yl] decanedioate CAS Name: decanedioic acid bis[1-[[4-(1-oxopropoxy)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] ester IUPAC Name: bis[1-[(4-propanoyloxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] decanedioate Traditional Name: sebacic acid bis[1-(4-propionyloxybenzyl)quinuclidin-1-ium-3-yl] ester Formula: C44H62N2O8+2 MolecularWeight: 746.97168

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Descriptors Computed from Structure

Canonical SMILES:

CCC(=O)OC1=CC=C(C=C1)C[N+]23CCC(CC2)C(C3)OC(=O)CCCCCCCCC(=O)OC4C[N+]5(CCC4CC5)CC6=CC=C(C=C6)OC(=O)CC

Isomeric SMILES

CCC(=O)OC1=CC=C(C=C1)C[N+]23CCC(CC2)C(C3)OC(=O)CCCCCCCCC(=O)OC4C[N+]5(CCC4CC5)CC6=CC=C(C=C6)OC(=O)CC

InChI

InChI=1S/C44H62N2O8/c1-3-41(47)51-37-17-13-33(14-18-37)29-45-25-21-35(22-26-45)39(31-45)53-43(49)11-9-7-5-6-8-10-12-44(50)54-40-32-46(27-23-36(40)24-28-46)30-34-15-19-38(20-16-34)52-42(48)4-2/h13-20,35-36,39-40H,3-12,21-32H2,1-2H3/q+2