azanium sodium 2-[4-[[1-[(2-methoxy-5-methyl-4-sulfonato-phenyl)amino]-1,3-bis(oxidanylidene)butan-2-yl]diazenyl]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate

Systemtic Name: azanium sodium 2-[4-[[1-[(2-methoxy-5-methyl-4-sulfonato-phenyl)amino]-1,3-bis(oxidanylidene)butan-2-yl]diazenyl]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate Openeye Name: ammonium sodium 2-[4-[1-[(2-methoxy-5-methyl-4-sulfonato-phenyl)carbamoyl]-2-oxo-propyl]azophenyl]-6-methyl-1,3-benzothiazole-7-sulfonate CAS Name: ammonium sodium 2-[4-[1-(2-methoxy-5-methyl-4-sulfonatoanilino)-1,3-dioxobutan-2-yl]azophenyl]-6-methyl-1,3-benzothiazole-7-sulfonate IUPAC Name: azanium sodium 2-[4-[[1-(2-methoxy-5-methyl-4-sulfonatoanilino)-1,3-dioxobutan-2-yl]diazenyl]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate Traditional Name: ammonium sodium 2-[4-[2-keto-1-[(2-methoxy-5-methyl-4-sulfonato-phenyl)carbamoyl]propyl]azophenyl]-6-methyl-1,3-benzothiazole-7-sulfonate Formula: C26H26N5NaO9S3 MolecularWeight: 671.69751

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C2=C(C=C1)N=C(S2)C3=CC=C(C=C3)N=NC(C(=O)C)C(=O)NC4=C(C=C(C(=C4)C)S(=O)(=O)[O-])OC)S(=O)(=O)[O-].[NH4+].[Na+]

Isomeric SMILES

CC1=C(C2=C(C=C1)N=C(S2)C3=CC=C(C=C3)N=NC(C(=O)C)C(=O)NC4=C(C=C(C(=C4)C)S(=O)(=O)[O-])OC)S(=O)(=O)[O-].[NH4+].[Na+]

InChI

InChI=1S/C26H24N4O9S3.H3N.Na/c1-13-5-10-18-23(24(13)42(36,37)38)40-26(28-18)16-6-8-17(9-7-16)29-30-22(15(3)31)25(32)27-19-11-14(2)21(41(33,34)35)12-20(19)39-4;;/h5-12,22H,1-4H3,(H,27,32)(H,33,34,35)(H,36,37,38);1H3;/q;;+1/p-1