[4-[6-(4-azaniumylcyclohexyl)carbonyloxy-1,6-bis[1,4-bis(oxidanyl)-9,10-bis(oxidanylidene)anthracen-2-yl]hexoxy]carbonylcyclohexyl]azanium

Systemtic Name: [4-[6-(4-azaniumylcyclohexyl)carbonyloxy-1,6-bis[1,4-bis(oxidanyl)-9,10-bis(oxidanylidene)anthracen-2-yl]hexoxy]carbonylcyclohexyl]azanium Openeye Name: [4-[6-(4-azaniumylcyclohexanecarbonyl)oxy-1,6-bis(1,4-dihydroxy-9,10-dioxo-2-anthryl)hexoxy]carbonylcyclohexyl]ammonium CAS Name: [4-[[6-[(4-ammoniocyclohexyl)-oxomethoxy]-1,6-bis(1,4-dihydroxy-9,10-dioxo-2-anthracenyl)hexoxy]-oxomethyl]cyclohexyl]ammonium IUPAC Name: [4-[6-(4-azaniumylcyclohexanecarbonyl)oxy-1,6-bis(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)hexoxy]carbonylcyclohexyl]azanium Traditional Name: [4-[6-(4-ammoniocyclohexanecarbonyl)oxy-1,6-bis(1,4-dihydroxy-9,10-diketo-2-anthryl)hexoxy]carbonylcyclohexyl]ammonium Formula: C48H50N2O12+2 MolecularWeight: 846.9168

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(CCC1C(=O)OC(CCCCC(C2=CC(=C3C(=C2O)C(=O)C4=CC=CC=C4C3=O)O)OC(=O)C5CCC(CC5)[NH3+])C6=CC(=C7C(=C6O)C(=O)C8=CC=CC=C8C7=O)O)[NH3+]

Isomeric SMILES

C1CC(CCC1C(=O)OC(CCCCC(C2=CC(=C3C(=C2O)C(=O)C4=CC=CC=C4C3=O)O)OC(=O)C5CCC(CC5)[NH3+])C6=CC(=C7C(=C6O)C(=O)C8=CC=CC=C8C7=O)O)[NH3+]

InChI

InChI=1S/C48H48N2O12/c49-25-17-13-23(14-18-25)47(59)61-35(31-21-33(51)37-39(45(31)57)43(55)29-9-3-1-7-27(29)41(37)53)11-5-6-12-36(62-48(60)24-15-19-26(50)20-16-24)32-22-34(52)38-40(46(32)58)44(56)30-10-4-2-8-28(30)42(38)54/h1-4,7-10,21-26,35-36,51-52,57-58H,5-6,11-20,49-50H2/p+2