[2-[1-[1-[[4-[[4-[4-(1-butyl-3-oxidanylidene-1,2,4-triazolidin-4-yl)piperazin-1-yl]phenoxy]methyl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methyl-amino]-4-chloranyl-phenyl]methyl 2-(methylamino)ethanoate chloride hydrochloride

Systemtic Name: [2-[1-[1-[[4-[[4-[4-(1-butyl-3-oxidanylidene-1,2,4-triazolidin-4-yl)piperazin-1-yl]phenoxy]methyl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methyl-amino]-4-chloranyl-phenyl]methyl 2-(methylamino)ethanoate chloride hydrochloride Openeye Name: [2-[1-[1-[[4-[[4-[4-(1-butyl-3-oxo-1,2,4-triazolidin-4-yl)piperazin-1-yl]phenoxy]methyl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methyl-amino]-4-chloro-phenyl]methyl 2-(methylamino)acetate chloride hydrochloride CAS Name: 2-(methylamino)acetic acid [2-[[1-[1-[[4-[[4-[4-(1-butyl-3-oxo-1,2,4-triazolidin-4-yl)-1-piperazinyl]phenoxy]methyl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazol-4-ium-4-yl]ethoxy-oxomethyl]-methylamino]-4-chlorophenyl]methyl ester chloride hydrochloride IUPAC Name: [2-[1-[1-[[4-[[4-[4-(1-butyl-3-oxo-1,2,4-triazolidin-4-yl)piperazin-1-yl]phenoxy]methyl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]-4-chlorophenyl]methyl 2-(methylamino)acetate chloride hydrochloride Traditional Name: 2-(methylamino)acetic acid [2-[1-[1-[[4-[[4-[4-(1-butyl-3-keto-1,2,4-triazolidin-4-yl)piperazino]phenoxy]methyl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methyl-amino]-4-chloro-benzyl] ester chloride hydrochloride Formula: C43H55Cl5N10O8 MolecularWeight: 1017.224

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1CN(C(=O)N1)N2CCN(CC2)C3=CC=C(C=C3)OCC4COC(O4)(CN5C=[N+](C=N5)C(C)OC(=O)N(C)C6=C(C=CC(=C6)Cl)COC(=O)CNC)C7=C(C=C(C=C7)Cl)Cl.Cl.[Cl-]

Isomeric SMILES

CCCCN1CN(C(=O)N1)N2CCN(CC2)C3=CC=C(C=C3)OCC4COC(O4)(CN5C=[N+](C=N5)C(C)OC(=O)N(C)C6=C(C=CC(=C6)Cl)COC(=O)CNC)C7=C(C=C(C=C7)Cl)Cl.Cl.[Cl-]

InChI

InChI=1S/C43H53Cl3N10O8.2ClH/c1-5-6-15-53-29-56(41(58)49-53)55-18-16-51(17-19-55)34-10-12-35(13-11-34)60-24-36-25-62-43(64-36,37-14-9-32(44)20-38(37)46)26-54-28-52(27-48-54)30(2)63-42(59)50(4)39-21-33(45)8-7-31(39)23-61-40(57)22-47-3;;/h7-14,20-21,27-28,30,36,47H,5-6,15-19,22-26,29H2,1-4H3;2*1H