3-[[4-(1,3-benzothiazol-2-yldiazenyl)-3-methyl-phenyl]-ethyl-amino]propane-1-sulfonic acid

Systemtic Name: 3-[[4-(1,3-benzothiazol-2-yldiazenyl)-3-methyl-phenyl]-ethyl-amino]propane-1-sulfonic acid Openeye Name: 3-[4-(1,3-benzothiazol-2-ylazo)-N-ethyl-3-methyl-anilino]propane-1-sulfonic acid CAS Name: 3-[4-(1,3-benzothiazol-2-ylazo)-N-ethyl-3-methylanilino]-1-propanesulfonic acid IUPAC Name: 3-[4-(1,3-benzothiazol-2-yldiazenyl)-N-ethyl-3-methylanilino]propane-1-sulfonic acid Traditional Name: 3-[4-(1,3-benzothiazol-2-ylazo)-N-ethyl-3-methyl-anilino]propane-1-sulfonic acid Formula: C19H22N4O3S2 MolecularWeight: 418.53298

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Descriptors Computed from Structure

Canonical SMILES:

CCN(CCCS(=O)(=O)O)C1=CC(=C(C=C1)N=NC2=NC3=CC=CC=C3S2)C

Isomeric SMILES

CCN(CCCS(=O)(=O)O)C1=CC(=C(C=C1)N=NC2=NC3=CC=CC=C3S2)C

InChI

InChI=1S/C19H22N4O3S2/c1-3-23(11-6-12-28(24,25)26)15-9-10-16(14(2)13-15)21-22-19-20-17-7-4-5-8-18(17)27-19/h4-5,7-10,13H,3,6,11-12H2,1-2H3,(H,24,25,26)