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

Systemtic Name: disodium 5-butyl-2-[[4-[(4-butyl-2-sulfonato-phenyl)amino]-9,10-bis(oxidanylidene)anthracen-1-yl]amino]benzenesulfonate Openeye Name: disodium 5-butyl-2-[[4-(4-butyl-2-sulfonato-anilino)-9,10-dioxo-1-anthryl]amino]benzenesulfonate CAS Name: disodium 5-butyl-2-[[4-(4-butyl-2-sulfonatoanilino)-9,10-dioxo-1-anthracenyl]amino]benzenesulfonate IUPAC Name: disodium 5-butyl-2-[[4-(4-butyl-2-sulfonatoanilino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonate Traditional Name: disodium 5-butyl-2-[[4-(4-butyl-2-sulfonato-anilino)-9,10-diketo-1-anthryl]amino]besylate Formula: C34H32N2Na2O8S2 MolecularWeight: 706.73602

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=CC(=C(C=C1)NC2=C3C(=C(C=C2)NC4=C(C=C(C=C4)CCCC)S(=O)(=O)[O-])C(=O)C5=CC=CC=C5C3=O)S(=O)(=O)[O-].[Na+].[Na+]

Isomeric SMILES

CCCCC1=CC(=C(C=C1)NC2=C3C(=C(C=C2)NC4=C(C=C(C=C4)CCCC)S(=O)(=O)[O-])C(=O)C5=CC=CC=C5C3=O)S(=O)(=O)[O-].[Na+].[Na+]

InChI

InChI=1S/C34H34N2O8S2.2Na/c1-3-5-9-21-13-15-25(29(19-21)45(39,40)41)35-27-17-18-28(32-31(27)33(37)23-11-7-8-12-24(23)34(32)38)36-26-16-14-22(10-6-4-2)20-30(26)46(42,43)44;;/h7-8,11-20,35-36H,3-6,9-10H2,1-2H3,(H,39,40,41)(H,42,43,44);;/q;2*+1/p-2