[4-[8-(4-azaniumylcyclohexyl)carbonyloxy-1,8-bis[1,4-bis(oxidanyl)-9,10-bis(oxidanylidene)anthracen-2-yl]octoxy]carbonylcyclohexyl]azanium

Systemtic Name: [4-[8-(4-azaniumylcyclohexyl)carbonyloxy-1,8-bis[1,4-bis(oxidanyl)-9,10-bis(oxidanylidene)anthracen-2-yl]octoxy]carbonylcyclohexyl]azanium Openeye Name: [4-[8-(4-azaniumylcyclohexanecarbonyl)oxy-1,8-bis(1,4-dihydroxy-9,10-dioxo-2-anthryl)octoxy]carbonylcyclohexyl]ammonium CAS Name: [4-[[8-[(4-ammoniocyclohexyl)-oxomethoxy]-1,8-bis(1,4-dihydroxy-9,10-dioxo-2-anthracenyl)octoxy]-oxomethyl]cyclohexyl]ammonium IUPAC Name: [4-[8-(4-azaniumylcyclohexanecarbonyl)oxy-1,8-bis(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)octoxy]carbonylcyclohexyl]azanium Traditional Name: [4-[8-(4-ammoniocyclohexanecarbonyl)oxy-1,8-bis(1,4-dihydroxy-9,10-diketo-2-anthryl)octoxy]carbonylcyclohexyl]ammonium Formula: C50H54N2O12+2 MolecularWeight: 874.96996

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(CCC1C(=O)OC(CCCCCCC(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(CCCCCCC(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/C50H52N2O12/c51-27-19-15-25(16-20-27)49(61)63-37(33-23-35(53)39-41(47(33)59)45(57)31-11-7-5-9-29(31)43(39)55)13-3-1-2-4-14-38(64-50(62)26-17-21-28(52)22-18-26)34-24-36(54)40-42(48(34)60)46(58)32-12-8-6-10-30(32)44(40)56/h5-12,23-28,37-38,53-54,59-60H,1-4,13-22,51-52H2/p+2