disodium 2-[4-[[1-[(2-methoxyphenyl)amino]-1,3-bis(oxidanylidene)butan-2-yl]diazenyl]-3-sulfonato-phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate

Systemtic Name: disodium 2-[4-[[1-[(2-methoxyphenyl)amino]-1,3-bis(oxidanylidene)butan-2-yl]diazenyl]-3-sulfonato-phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate Openeye Name: disodium 2-[4-[1-[(2-methoxyphenyl)carbamoyl]-2-oxo-propyl]azo-3-sulfonato-phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate CAS Name: disodium 2-[4-[1-(2-methoxyanilino)-1,3-dioxobutan-2-yl]azo-3-sulfonatophenyl]-6-methyl-1,3-benzothiazole-7-sulfonate IUPAC Name: disodium 2-[4-[[1-(2-methoxyanilino)-1,3-dioxobutan-2-yl]diazenyl]-3-sulfonatophenyl]-6-methyl-1,3-benzothiazole-7-sulfonate Traditional Name: disodium 2-[4-[2-keto-1-[(2-methoxyphenyl)carbamoyl]propyl]azo-3-sulfonato-phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate Formula: C25H20N4Na2O9S3 MolecularWeight: 662.62224

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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=CC=CC=C4OC)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[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=CC=CC=C4OC)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]

InChI

InChI=1S/C25H22N4O9S3.2Na/c1-13-8-10-18-22(23(13)41(35,36)37)39-25(27-18)15-9-11-17(20(12-15)40(32,33)34)28-29-21(14(2)30)24(31)26-16-6-4-5-7-19(16)38-3;;/h4-12,21H,1-3H3,(H,26,31)(H,32,33,34)(H,35,36,37);;/q;2*+1/p-2