trisodium 2-[4-[(E)-2-[4-[[1-[(2-methoxyphenyl)amino]-1,3-bis(oxidanylidene)butan-2-yl]diazenyl]-2-sulfonato-phenyl]ethenyl]-3-sulfonato-phenyl]benzo[e]benzotriazole-5-sulfonate

Systemtic Name: trisodium 2-[4-[(E)-2-[4-[[1-[(2-methoxyphenyl)amino]-1,3-bis(oxidanylidene)butan-2-yl]diazenyl]-2-sulfonato-phenyl]ethenyl]-3-sulfonato-phenyl]benzo[e]benzotriazole-5-sulfonate Openeye Name: trisodium 2-[4-[(E)-2-[4-[1-[(2-methoxyphenyl)carbamoyl]-2-oxo-propyl]azo-2-sulfonato-phenyl]vinyl]-3-sulfonato-phenyl]benzo[e]benzotriazole-5-sulfonate CAS Name: trisodium 2-[4-[(E)-2-[4-[1-(2-methoxyanilino)-1,3-dioxobutan-2-yl]azo-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]-5-benzo[e]benzotriazolesulfonate IUPAC Name: trisodium 2-[4-[(E)-2-[4-[[1-(2-methoxyanilino)-1,3-dioxobutan-2-yl]diazenyl]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]benzo[e]benzotriazole-5-sulfonate Traditional Name: trisodium 2-[4-[(E)-2-[4-[2-keto-1-[(2-methoxyphenyl)carbamoyl]propyl]azo-2-sulfonato-phenyl]vinyl]-3-sulfonato-phenyl]benzo[e]benzotriazole-5-sulfonate Formula: C35H25N6Na3O12S3 MolecularWeight: 886.77031

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)C(C(=O)NC1=CC=CC=C1OC)N=NC2=CC(=C(C=C2)C=CC3=C(C=C(C=C3)N4N=C5C=C(C6=CC=CC=C6C5=N4)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]

Isomeric SMILES

CC(=O)C(C(=O)NC1=CC=CC=C1OC)N=NC2=CC(=C(C=C2)/C=C/C3=C(C=C(C=C3)N4N=C5C=C(C6=CC=CC=C6C5=N4)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]

InChI

InChI=1S/C35H28N6O12S3.3Na/c1-20(42)33(35(43)36-27-9-5-6-10-29(27)53-2)38-37-23-15-13-21(30(17-23)54(44,45)46)11-12-22-14-16-24(18-31(22)55(47,48)49)41-39-28-19-32(56(50,51)52)25-7-3-4-8-26(25)34(28)40-41;;;/h3-19,33H,1-2H3,(H,36,43)(H,44,45,46)(H,47,48,49)(H,50,51,52);;;/q;3*+1/p-3/b12-11+,38-37?;;;