bis[9-[(3,4-diacetyloxyphenyl)methyl]-9-methyl-9-azoniabicyclo[3.3.1]nonan-3-yl] pentanedioate dibromide

Systemtic Name: bis[9-[(3,4-diacetyloxyphenyl)methyl]-9-methyl-9-azoniabicyclo[3.3.1]nonan-3-yl] pentanedioate dibromide Openeye Name: bis[9-[(3,4-diacetoxyphenyl)methyl]-9-methyl-9-azoniabicyclo[3.3.1]nonan-3-yl] pentanedioate dibromide CAS Name: pentanedioic acid bis[9-[(3,4-diacetyloxyphenyl)methyl]-9-methyl-9-azoniabicyclo[3.3.1]nonan-3-yl] ester dibromide IUPAC Name: bis[9-[(3,4-diacetyloxyphenyl)methyl]-9-methyl-9-azoniabicyclo[3.3.1]nonan-3-yl] pentanedioate dibromide Traditional Name: glutaric acid bis[9-(3,4-diacetoxybenzyl)-9-methyl-9-azoniabicyclo[3.3.1]nonan-3-yl] ester dibromide Formula: C45H60Br2N2O12 MolecularWeight: 980.7721

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C45H60N2O12.2BrH/c1-28(48)54-40-18-16-32(20-42(40)56-30(3)50)26-46(5)34-10-7-11-35(46)23-38(22-34)58-44(52)14-9-15-45(53)59-39-24-36-12-8-13-37(25-39)47(36,6)27-33-17-19-41(55-29(2)49)43(21-33)57-31(4)51;;/h16-21,34-39H,7-15,22-27H2,1-6H3;2*1H/q+2;;/p-2