disodium 2-bromanyl-3-[[4-[(2-bromanyl-4-butyl-6-methyl-3-sulfonato-phenyl)amino]-9,10-bis(oxidanylidene)anthracen-1-yl]amino]-6-butyl-4-methyl-benzenesulfonate

Systemtic Name: disodium 2-bromanyl-3-[[4-[(2-bromanyl-4-butyl-6-methyl-3-sulfonato-phenyl)amino]-9,10-bis(oxidanylidene)anthracen-1-yl]amino]-6-butyl-4-methyl-benzenesulfonate Openeye Name: disodium 2-bromo-3-[[4-(2-bromo-4-butyl-6-methyl-3-sulfonato-anilino)-9,10-dioxo-1-anthryl]amino]-6-butyl-4-methyl-benzenesulfonate CAS Name: disodium 2-bromo-3-[[4-(2-bromo-4-butyl-6-methyl-3-sulfonatoanilino)-9,10-dioxo-1-anthracenyl]amino]-6-butyl-4-methylbenzenesulfonate IUPAC Name: disodium 2-bromo-3-[[4-(2-bromo-4-butyl-6-methyl-3-sulfonatoanilino)-9,10-dioxoanthracen-1-yl]amino]-6-butyl-4-methylbenzenesulfonate Traditional Name: disodium 2-bromo-3-[[4-(2-bromo-4-butyl-6-methyl-3-sulfonato-anilino)-9,10-diketo-1-anthryl]amino]-6-butyl-4-methyl-besylate Formula: C36H34Br2N2Na2O8S2 MolecularWeight: 892.5813

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=C(C(=C(C(=C1)C)NC2=C3C(=C(C=C2)NC4=C(C(=C(C=C4C)CCCC)S(=O)(=O)[O-])Br)C(=O)C5=CC=CC=C5C3=O)Br)S(=O)(=O)[O-].[Na+].[Na+]

Isomeric SMILES

CCCCC1=C(C(=C(C(=C1)C)NC2=C3C(=C(C=C2)NC4=C(C(=C(C=C4C)CCCC)S(=O)(=O)[O-])Br)C(=O)C5=CC=CC=C5C3=O)Br)S(=O)(=O)[O-].[Na+].[Na+]

InChI

InChI=1S/C36H36Br2N2O8S2.2Na/c1-5-7-11-21-17-19(3)31(29(37)35(21)49(43,44)45)39-25-15-16-26(28-27(25)33(41)23-13-9-10-14-24(23)34(28)42)40-32-20(4)18-22(12-8-6-2)36(30(32)38)50(46,47)48;;/h9-10,13-18,39-40H,5-8,11-12H2,1-4H3,(H,43,44,45)(H,46,47,48);;/q;2*+1/p-2