disodium 5-tert-butyl-2-[[4-[(4-tert-butyl-2-sulfonato-phenyl)amino]-5,8-bis(oxidanyl)-9,10-bis(oxidanylidene)anthracen-1-yl]amino]benzenesulfonate

Systemtic Name: disodium 5-tert-butyl-2-[[4-[(4-tert-butyl-2-sulfonato-phenyl)amino]-5,8-bis(oxidanyl)-9,10-bis(oxidanylidene)anthracen-1-yl]amino]benzenesulfonate Openeye Name: disodium 5-tert-butyl-2-[[4-(4-tert-butyl-2-sulfonato-anilino)-5,8-dihydroxy-9,10-dioxo-1-anthryl]amino]benzenesulfonate CAS Name: disodium 5-tert-butyl-2-[[4-(4-tert-butyl-2-sulfonatoanilino)-5,8-dihydroxy-9,10-dioxo-1-anthracenyl]amino]benzenesulfonate IUPAC Name: disodium 5-tert-butyl-2-[[4-(4-tert-butyl-2-sulfonatoanilino)-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]benzenesulfonate Traditional Name: disodium 5-tert-butyl-2-[[4-(4-tert-butyl-2-sulfonato-anilino)-5,8-dihydroxy-9,10-diketo-1-anthryl]amino]besylate Formula: C34H32N2Na2O10S2 MolecularWeight: 738.73482

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC(=C(C=C1)NC2=C3C(=C(C=C2)NC4=C(C=C(C=C4)C(C)(C)C)S(=O)(=O)[O-])C(=O)C5=C(C=CC(=C5C3=O)O)O)S(=O)(=O)[O-].[Na+].[Na+]

Isomeric SMILES

CC(C)(C)C1=CC(=C(C=C1)NC2=C3C(=C(C=C2)NC4=C(C=C(C=C4)C(C)(C)C)S(=O)(=O)[O-])C(=O)C5=C(C=CC(=C5C3=O)O)O)S(=O)(=O)[O-].[Na+].[Na+]

InChI

InChI=1S/C34H34N2O10S2.2Na/c1-33(2,3)17-7-9-19(25(15-17)47(41,42)43)35-21-11-12-22(36-20-10-8-18(34(4,5)6)16-26(20)48(44,45)46)28-27(21)31(39)29-23(37)13-14-24(38)30(29)32(28)40;;/h7-16,35-38H,1-6H3,(H,41,42,43)(H,44,45,46);;/q;2*+1/p-2