(2,4,6-trimethylcyclohexyl) 5-cyano-6-[[4-(diethylamino)-2-methyl-phenyl]-[1-(dioxidanyl)-2-(9H-fluoren-9-yl)ethyl]amino]-2-(2-methylphenyl)-1H-imidazo[1,2-b][1,2,4]triazol-4-ium-4-carboxylate

Systemtic Name: (2,4,6-trimethylcyclohexyl) 5-cyano-6-[[4-(diethylamino)-2-methyl-phenyl]-[1-(dioxidanyl)-2-(9H-fluoren-9-yl)ethyl]amino]-2-(2-methylphenyl)-1H-imidazo[1,2-b][1,2,4]triazol-4-ium-4-carboxylate Openeye Name: (2,4,6-trimethylcyclohexyl) 5-cyano-6-[4-(diethylamino)-N-[2-(9H-fluoren-9-yl)-1-hydroperoxy-ethyl]-2-methyl-anilino]-2-(o-tolyl)-1H-imidazo[1,2-b][1,2,4]triazol-4-ium-4-carboxylate CAS Name: 5-cyano-6-[4-(diethylamino)-N-[2-(9H-fluoren-9-yl)-1-hydroperoxyethyl]-2-methylanilino]-2-(2-methylphenyl)-1H-imidazo[1,2-b][1,2,4]triazol-4-ium-4-carboxylic acid (2,4,6-trimethylcyclohexyl) ester IUPAC Name: (2,4,6-trimethylcyclohexyl) 5-cyano-6-[4-(diethylamino)-N-[2-(9H-fluoren-9-yl)-1-hydroperoxyethyl]-2-methylanilino]-2-(2-methylphenyl)-1H-imidazo[1,2-b][1,2,4]triazol-4-ium-4-carboxylate Traditional Name: 5-cyano-6-[4-(diethylamino)-N-[2-(9H-fluoren-9-yl)-1-hydroperoxy-ethyl]-2-methyl-anilino]-2-(o-tolyl)-1H-imidazo[1,2-b][1,2,4]triazol-4-ium-4-carboxylic acid (2,4,6-trimethylcyclohexyl) ester Formula: C48H54N7O4+ MolecularWeight: 792.98686

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCN(CC)C1=CC(=C(C=C1)N(C2=C([N+](=C3N2NC(=N3)C4=CC=CC=C4C)C(=O)OC5C(CC(CC5C)C)C)C#N)C(CC6C7=CC=CC=C7C8=CC=CC=C68)OO)C

Isomeric SMILES

CCN(CC)C1=CC(=C(C=C1)N(C2=C([N+](=C3N2NC(=N3)C4=CC=CC=C4C)C(=O)OC5C(CC(CC5C)C)C)C#N)C(CC6C7=CC=CC=C7C8=CC=CC=C68)OO)C

InChI

InChI=1S/C48H53N7O4/c1-8-52(9-2)34-22-23-41(31(5)26-34)53(43(59-57)27-40-38-20-14-12-18-36(38)37-19-13-15-21-39(37)40)46-42(28-49)54(48(56)58-44-32(6)24-29(3)25-33(44)7)47-50-45(51-55(46)47)35-17-11-10-16-30(35)4/h10-23,26,29,32-33,40,43-44,57H,8-9,24-25,27H2,1-7H3/p+1