disodium 3-[[3-[[5-oxidanyl-9,10-bis(oxidanylidene)-4-[[3-[(3-sulfonatophenyl)methyl]cyclohexyl]amino]anthracen-1-yl]amino]cyclohexyl]methyl]benzenesulfonate

Systemtic Name: disodium 3-[[3-[[5-oxidanyl-9,10-bis(oxidanylidene)-4-[[3-[(3-sulfonatophenyl)methyl]cyclohexyl]amino]anthracen-1-yl]amino]cyclohexyl]methyl]benzenesulfonate Openeye Name: disodium 3-[[3-[[5-hydroxy-9,10-dioxo-4-[[3-[(3-sulfonatophenyl)methyl]cyclohexyl]amino]-1-anthryl]amino]cyclohexyl]methyl]benzenesulfonate CAS Name: disodium 3-[[3-[[5-hydroxy-9,10-dioxo-4-[[3-[(3-sulfonatophenyl)methyl]cyclohexyl]amino]-1-anthracenyl]amino]cyclohexyl]methyl]benzenesulfonate IUPAC Name: disodium 3-[[3-[[5-hydroxy-9,10-dioxo-4-[[3-[(3-sulfonatophenyl)methyl]cyclohexyl]amino]anthracen-1-yl]amino]cyclohexyl]methyl]benzenesulfonate Traditional Name: disodium 3-[[3-[[5-hydroxy-9,10-diketo-4-[[3-(3-sulfonatobenzyl)cyclohexyl]amino]-1-anthryl]amino]cyclohexyl]methyl]besylate Formula: C40H40N2Na2O9S2 MolecularWeight: 802.86314

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(CC(C1)NC2=C3C(=C(C=C2)NC4CCCC(C4)CC5=CC(=CC=C5)S(=O)(=O)[O-])C(=O)C6=C(C3=O)C=CC=C6O)CC7=CC(=CC=C7)S(=O)(=O)[O-].[Na+].[Na+]

Isomeric SMILES

C1CC(CC(C1)NC2=C3C(=C(C=C2)NC4CCCC(C4)CC5=CC(=CC=C5)S(=O)(=O)[O-])C(=O)C6=C(C3=O)C=CC=C6O)CC7=CC(=CC=C7)S(=O)(=O)[O-].[Na+].[Na+]

InChI

InChI=1S/C40H42N2O9S2.2Na/c43-35-15-5-14-32-36(35)40(45)38-34(42-29-11-2-7-25(21-29)19-27-9-4-13-31(23-27)53(49,50)51)17-16-33(37(38)39(32)44)41-28-10-1-6-24(20-28)18-26-8-3-12-30(22-26)52(46,47)48;;/h3-5,8-9,12-17,22-25,28-29,41-43H,1-2,6-7,10-11,18-21H2,(H,46,47,48)(H,49,50,51);;/q;2*+1/p-2