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

Systemtic Name: sodium 3-[[4-(1,3-benzothiazol-2-yldiazenyl)-3-methyl-phenyl]-ethyl-amino]propane-1-sulfonate Openeye Name: sodium 3-[4-(1,3-benzothiazol-2-ylazo)-N-ethyl-3-methyl-anilino]propane-1-sulfonate CAS Name: sodium 3-[4-(1,3-benzothiazol-2-ylazo)-N-ethyl-3-methylanilino]-1-propanesulfonate IUPAC Name: sodium 3-[4-(1,3-benzothiazol-2-yldiazenyl)-N-ethyl-3-methylanilino]propane-1-sulfonate Traditional Name: sodium 3-[4-(1,3-benzothiazol-2-ylazo)-N-ethyl-3-methyl-anilino]propane-1-sulfonate Formula: C19H21N4NaO3S2 MolecularWeight: 440.51481

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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.[Na+]

Isomeric SMILES

CCN(CCCS(=O)(=O)[O-])C1=CC(=C(C=C1)N=NC2=NC3=CC=CC=C3S2)C.[Na+]

InChI

InChI=1S/C19H22N4O3S2.Na/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);/q;+1/p-1