disodium 8-[(4-tert-butyl-2-sulfonato-phenyl)amino]-1-oxidanyl-9,10-bis(oxidanylidene)-5-(propan-2-ylamino)anthracene-2-sulfonate

Systemtic Name: disodium 8-[(4-tert-butyl-2-sulfonato-phenyl)amino]-1-oxidanyl-9,10-bis(oxidanylidene)-5-(propan-2-ylamino)anthracene-2-sulfonate Openeye Name: disodium 8-(4-tert-butyl-2-sulfonato-anilino)-1-hydroxy-5-(isopropylamino)-9,10-dioxo-anthracene-2-sulfonate CAS Name: disodium 8-(4-tert-butyl-2-sulfonatoanilino)-1-hydroxy-9,10-dioxo-5-(propan-2-ylamino)-2-anthracenesulfonate IUPAC Name: disodium 8-(4-tert-butyl-2-sulfonatoanilino)-1-hydroxy-9,10-dioxo-5-(propan-2-ylamino)anthracene-2-sulfonate Traditional Name: disodium 8-(4-tert-butyl-2-sulfonato-anilino)-1-hydroxy-5-(isopropylamino)-9,10-diketo-anthracene-2-sulfonate Formula: C27H26N2Na2O9S2 MolecularWeight: 632.61288

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)NC1=C2C(=C(C=C1)NC3=C(C=C(C=C3)C(C)(C)C)S(=O)(=O)[O-])C(=O)C4=C(C2=O)C=CC(=C4O)S(=O)(=O)[O-].[Na+].[Na+]

Isomeric SMILES

CC(C)NC1=C2C(=C(C=C1)NC3=C(C=C(C=C3)C(C)(C)C)S(=O)(=O)[O-])C(=O)C4=C(C2=O)C=CC(=C4O)S(=O)(=O)[O-].[Na+].[Na+]

InChI

InChI=1S/C27H28N2O9S2.2Na/c1-13(2)28-17-9-10-18(29-16-8-6-14(27(3,4)5)12-20(16)40(36,37)38)23-22(17)24(30)15-7-11-19(39(33,34)35)25(31)21(15)26(23)32;;/h6-13,28-29,31H,1-5H3,(H,33,34,35)(H,36,37,38);;/q;2*+1/p-2