disodium 1-azanyl-4-[(4-benzamido-3-sulfonato-phenyl)amino]-9,10-bis(oxidanylidene)anthracene-2-sulfonate

Systemtic Name: disodium 1-azanyl-4-[(4-benzamido-3-sulfonato-phenyl)amino]-9,10-bis(oxidanylidene)anthracene-2-sulfonate Openeye Name: disodium 1-amino-4-(4-benzamido-3-sulfonato-anilino)-9,10-dioxo-anthracene-2-sulfonate CAS Name: disodium 1-amino-4-(4-benzamido-3-sulfonatoanilino)-9,10-dioxo-2-anthracenesulfonate IUPAC Name: disodium 1-amino-4-(4-benzamido-3-sulfonatoanilino)-9,10-dioxoanthracene-2-sulfonate Traditional Name: disodium 1-amino-4-(4-benzamido-3-sulfonato-anilino)-9,10-diketo-anthracene-2-sulfonate Formula: C27H17N3Na2O9S2 MolecularWeight: 637.54812

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)C(=O)NC2=C(C=C(C=C2)NC3=CC(=C(C4=C3C(=O)C5=CC=CC=C5C4=O)N)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]

Isomeric SMILES

C1=CC=C(C=C1)C(=O)NC2=C(C=C(C=C2)NC3=CC(=C(C4=C3C(=O)C5=CC=CC=C5C4=O)N)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]

InChI

InChI=1S/C27H19N3O9S2.2Na/c28-24-21(41(37,38)39)13-19(22-23(24)26(32)17-9-5-4-8-16(17)25(22)31)29-15-10-11-18(20(12-15)40(34,35)36)30-27(33)14-6-2-1-3-7-14;;/h1-13,29H,28H2,(H,30,33)(H,34,35,36)(H,37,38,39);;/q;2*+1/p-2