sodium 2-[[4-[(2-chlorophenyl)methyl-ethyl-amino]-3-methyl-phenyl]diazenyl]-1,3-benzothiazole-6-sulfonate

Systemtic Name: sodium 2-[[4-[(2-chlorophenyl)methyl-ethyl-amino]-3-methyl-phenyl]diazenyl]-1,3-benzothiazole-6-sulfonate Openeye Name: sodium 2-[4-[(2-chlorophenyl)methyl-ethyl-amino]-3-methyl-phenyl]azo-1,3-benzothiazole-6-sulfonate CAS Name: sodium 2-[4-[(2-chlorophenyl)methyl-ethylamino]-3-methylphenyl]azo-1,3-benzothiazole-6-sulfonate IUPAC Name: sodium 2-[[4-[(2-chlorophenyl)methyl-ethylamino]-3-methylphenyl]diazenyl]-1,3-benzothiazole-6-sulfonate Traditional Name: sodium 2-[4-[(2-chlorobenzyl)-ethyl-amino]-3-methyl-phenyl]azo-1,3-benzothiazole-6-sulfonate Formula: C23H20ClN4NaO3S2 MolecularWeight: 523.00267

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Descriptors Computed from Structure

Canonical SMILES:

CCN(CC1=CC=CC=C1Cl)C2=C(C=C(C=C2)N=NC3=NC4=C(S3)C=C(C=C4)S(=O)(=O)[O-])C.[Na+]

Isomeric SMILES

CCN(CC1=CC=CC=C1Cl)C2=C(C=C(C=C2)N=NC3=NC4=C(S3)C=C(C=C4)S(=O)(=O)[O-])C.[Na+]

InChI

InChI=1S/C23H21ClN4O3S2.Na/c1-3-28(14-16-6-4-5-7-19(16)24)21-11-8-17(12-15(21)2)26-27-23-25-20-10-9-18(33(29,30)31)13-22(20)32-23;/h4-13H,3,14H2,1-2H3,(H,29,30,31);/q;+1/p-1