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

Systemtic Name: disodium 1-azanyl-4-[[4-(2-bromanylprop-2-enoylamino)-2-sulfonato-phenyl]amino]-9,10-bis(oxidanylidene)anthracene-2-sulfonate Openeye Name: disodium 1-amino-4-[4-(2-bromoprop-2-enoylamino)-2-sulfonato-anilino]-9,10-dioxo-anthracene-2-sulfonate CAS Name: disodium 1-amino-4-[4-[(2-bromo-1-oxoprop-2-enyl)amino]-2-sulfonatoanilino]-9,10-dioxo-2-anthracenesulfonate IUPAC Name: disodium 1-amino-4-[4-(2-bromoprop-2-enoylamino)-2-sulfonatoanilino]-9,10-dioxoanthracene-2-sulfonate Traditional Name: disodium 1-amino-4-[4-[(2-bromoacryloyl)amino]-2-sulfonato-anilino]-9,10-diketo-anthracene-2-sulfonate Formula: C23H14BrN3Na2O9S2 MolecularWeight: 666.3855

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Descriptors Computed from Structure

Canonical SMILES:

C=C(C(=O)NC1=CC(=C(C=C1)NC2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)N)S(=O)(=O)[O-])S(=O)(=O)[O-])Br.[Na+].[Na+]

Isomeric SMILES

C=C(C(=O)NC1=CC(=C(C=C1)NC2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)N)S(=O)(=O)[O-])S(=O)(=O)[O-])Br.[Na+].[Na+]

InChI

InChI=1S/C23H16BrN3O9S2.2Na/c1-10(24)23(30)26-11-6-7-14(16(8-11)37(31,32)33)27-15-9-17(38(34,35)36)20(25)19-18(15)21(28)12-4-2-3-5-13(12)22(19)29;;/h2-9,27H,1,25H2,(H,26,30)(H,31,32,33)(H,34,35,36);;/q;2*+1/p-2