bis[3-[4-(diphenylmethyl)piperazine-1,4-diium-1-yl]-2-oxidanyl-propyl] decanedioate tetrachloride

Systemtic Name: bis[3-[4-(diphenylmethyl)piperazine-1,4-diium-1-yl]-2-oxidanyl-propyl] decanedioate tetrachloride Openeye Name: bis[3-(4-benzhydrylpiperazine-1,4-diium-1-yl)-2-hydroxy-propyl] decanedioate tetrachloride CAS Name: decanedioic acid bis[3-[4-(diphenylmethyl)-1-piperazine-1,4-diiumyl]-2-hydroxypropyl] ester tetrachloride IUPAC Name: bis[3-(4-benzhydrylpiperazine-1,4-diium-1-yl)-2-hydroxypropyl] decanedioate tetrachloride Traditional Name: sebacic acid bis[3-(4-benzhydrylpiperazine-1,4-diium-1-yl)-2-hydroxy-propyl] ester tetrachloride Formula: C50H70Cl4N4O6 MolecularWeight: 964.926

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1C[NH+](CC[NH+]1CC(COC(=O)CCCCCCCCC(=O)OCC(C[NH+]2CC[NH+](CC2)C(C3=CC=CC=C3)C4=CC=CC=C4)O)O)C(C5=CC=CC=C5)C6=CC=CC=C6.[Cl-].[Cl-].[Cl-].[Cl-]

Isomeric SMILES

C1C[NH+](CC[NH+]1CC(COC(=O)CCCCCCCCC(=O)OCC(C[NH+]2CC[NH+](CC2)C(C3=CC=CC=C3)C4=CC=CC=C4)O)O)C(C5=CC=CC=C5)C6=CC=CC=C6.[Cl-].[Cl-].[Cl-].[Cl-]

InChI

InChI=1S/C50H66N4O6.4ClH/c55-45(37-51-29-33-53(34-30-51)49(41-19-9-5-10-20-41)42-21-11-6-12-22-42)39-59-47(57)27-17-3-1-2-4-18-28-48(58)60-40-46(56)38-52-31-35-54(36-32-52)50(43-23-13-7-14-24-43)44-25-15-8-16-26-44;;;;/h5-16,19-26,45-46,49-50,55-56H,1-4,17-18,27-40H2;4*1H