4-[(3-butyl-6-methoxy-1,3-benzothiazol-3-ium-2-yl)diazenyl]-N,N-dimethyl-aniline; 4-methylbenzenesulfonate

Systemtic Name: 4-[(3-butyl-6-methoxy-1,3-benzothiazol-3-ium-2-yl)diazenyl]-N,N-dimethyl-aniline; 4-methylbenzenesulfonate Openeye Name: 4-[(3-butyl-6-methoxy-1,3-benzothiazol-3-ium-2-yl)azo]-N,N-dimethyl-aniline; 4-methylbenzenesulfonate CAS Name: 4-[(3-butyl-6-methoxy-1,3-benzothiazol-3-ium-2-yl)azo]-N,N-dimethylaniline; 4-methylbenzenesulfonate IUPAC Name: 4-[(3-butyl-6-methoxy-1,3-benzothiazol-3-ium-2-yl)diazenyl]-N,N-dimethylaniline; 4-methylbenzenesulfonate Traditional Name: [4-[(3-butyl-6-methoxy-1,3-benzothiazol-3-ium-2-yl)azo]phenyl]-dimethyl-amine tosylate Formula: C27H32N4O4S2 MolecularWeight: 540.69738

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Descriptors Computed from Structure

Canonical SMILES:

CCCC[N+]1=C(SC2=C1C=CC(=C2)OC)N=NC3=CC=C(C=C3)N(C)C.CC1=CC=C(C=C1)S(=O)(=O)[O-]

Isomeric SMILES

CCCC[N+]1=C(SC2=C1C=CC(=C2)OC)N=NC3=CC=C(C=C3)N(C)C.CC1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

InChI=1S/C20H25N4OS.C7H8O3S/c1-5-6-13-24-18-12-11-17(25-4)14-19(18)26-20(24)22-21-15-7-9-16(10-8-15)23(2)3;1-6-2-4-7(5-3-6)11(8,9)10/h7-12,14H,5-6,13H2,1-4H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1