1,6-bis(4-butoxyphenyl)-2,5-bis[(1-methylazepan-1-ium-1-yl)methyl]hexane-1,6-dione

Systemtic Name: 1,6-bis(4-butoxyphenyl)-2,5-bis[(1-methylazepan-1-ium-1-yl)methyl]hexane-1,6-dione Openeye Name: 1,6-bis(4-butoxyphenyl)-2,5-bis[(1-methylazepan-1-ium-1-yl)methyl]hexane-1,6-dione CAS Name: 1,6-bis(4-butoxyphenyl)-2,5-bis[(1-methyl-1-azepan-1-iumyl)methyl]hexane-1,6-dione IUPAC Name: 1,6-bis(4-butoxyphenyl)-2,5-bis[(1-methylazepan-1-ium-1-yl)methyl]hexane-1,6-dione Traditional Name: 1,6-bis(4-butoxyphenyl)-2,5-bis[(1-methylazepan-1-ium-1-yl)methyl]hexane-1,6-dione Formula: C42H66N2O4+2 MolecularWeight: 662.98444

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC1=CC=C(C=C1)C(=O)C(CCC(C[N+]2(CCCCCC2)C)C(=O)C3=CC=C(C=C3)OCCCC)C[N+]4(CCCCCC4)C

Isomeric SMILES

CCCCOC1=CC=C(C=C1)C(=O)C(CCC(C[N+]2(CCCCCC2)C)C(=O)C3=CC=C(C=C3)OCCCC)C[N+]4(CCCCCC4)C

InChI

InChI=1S/C42H66N2O4/c1-5-7-31-47-39-23-19-35(20-24-39)41(45)37(33-43(3)27-13-9-10-14-28-43)17-18-38(34-44(4)29-15-11-12-16-30-44)42(46)36-21-25-40(26-22-36)48-32-8-6-2/h19-26,37-38H,5-18,27-34H2,1-4H3/q+2