sodium 2-[[3-methyl-4-(1-phenylpropan-2-ylamino)phenyl]diazenyl]-1,3-benzothiazole-5-sulfonate

Systemtic Name: sodium 2-[[3-methyl-4-(1-phenylpropan-2-ylamino)phenyl]diazenyl]-1,3-benzothiazole-5-sulfonate Openeye Name: sodium 2-[3-methyl-4-[(1-methyl-2-phenyl-ethyl)amino]phenyl]azo-1,3-benzothiazole-5-sulfonate CAS Name: sodium 2-[3-methyl-4-(1-phenylpropan-2-ylamino)phenyl]azo-1,3-benzothiazole-5-sulfonate IUPAC Name: sodium 2-[[3-methyl-4-(1-phenylpropan-2-ylamino)phenyl]diazenyl]-1,3-benzothiazole-5-sulfonate Traditional Name: sodium 2-[3-methyl-4-[(1-methyl-2-phenyl-ethyl)amino]phenyl]azo-1,3-benzothiazole-5-sulfonate Formula: C23H21N4NaO3S2 MolecularWeight: 488.55761

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)N=NC2=NC3=C(S2)C=CC(=C3)S(=O)(=O)[O-])NC(C)CC4=CC=CC=C4.[Na+]

Isomeric SMILES

CC1=C(C=CC(=C1)N=NC2=NC3=C(S2)C=CC(=C3)S(=O)(=O)[O-])NC(C)CC4=CC=CC=C4.[Na+]

InChI

InChI=1S/C23H22N4O3S2.Na/c1-15-12-18(8-10-20(15)24-16(2)13-17-6-4-3-5-7-17)26-27-23-25-21-14-19(32(28,29)30)9-11-22(21)31-23;/h3-12,14,16,24H,13H2,1-2H3,(H,28,29,30);/q;+1/p-1