bis[9-[(4-acetyloxyphenyl)methyl]-9-methyl-9-azoniabicyclo[3.3.1]nonan-3-yl] heptanedioate

Systemtic Name: bis[9-[(4-acetyloxyphenyl)methyl]-9-methyl-9-azoniabicyclo[3.3.1]nonan-3-yl] heptanedioate Openeye Name: bis[9-[(4-acetoxyphenyl)methyl]-9-methyl-9-azoniabicyclo[3.3.1]nonan-3-yl] heptanedioate CAS Name: heptanedioic acid bis[9-[(4-acetyloxyphenyl)methyl]-9-methyl-9-azoniabicyclo[3.3.1]nonan-3-yl] ester IUPAC Name: bis[9-[(4-acetyloxyphenyl)methyl]-9-methyl-9-azoniabicyclo[3.3.1]nonan-3-yl] heptanedioate Traditional Name: pimelic acid bis[9-(4-acetoxybenzyl)-9-methyl-9-azoniabicyclo[3.3.1]nonan-3-yl] ester Formula: C43H60N2O8+2 MolecularWeight: 732.9451

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)OC1=CC=C(C=C1)C[N+]2(C3CCCC2CC(C3)OC(=O)CCCCCC(=O)OC4CC5CCCC(C4)[N+]5(C)CC6=CC=C(C=C6)OC(=O)C)C

Isomeric SMILES

CC(=O)OC1=CC=C(C=C1)C[N+]2(C3CCCC2CC(C3)OC(=O)CCCCCC(=O)OC4CC5CCCC(C4)[N+]5(C)CC6=CC=C(C=C6)OC(=O)C)C

InChI

InChI=1S/C43H60N2O8/c1-30(46)50-38-20-16-32(17-21-38)28-44(3)34-10-8-11-35(44)25-40(24-34)52-42(48)14-6-5-7-15-43(49)53-41-26-36-12-9-13-37(27-41)45(36,4)29-33-18-22-39(23-19-33)51-31(2)47/h16-23,34-37,40-41H,5-15,24-29H2,1-4H3/q+2