N,N-dimethyl-4-[(E)-2-(3-methyl-6-nitro-1,3-benzothiazol-3-ium-2-yl)ethenyl]aniline; 4-methylbenzenesulfonate

Systemtic Name: N,N-dimethyl-4-[(E)-2-(3-methyl-6-nitro-1,3-benzothiazol-3-ium-2-yl)ethenyl]aniline; 4-methylbenzenesulfonate Openeye Name: N,N-dimethyl-4-[(E)-2-(3-methyl-6-nitro-1,3-benzothiazol-3-ium-2-yl)vinyl]aniline; 4-methylbenzenesulfonate CAS Name: N,N-dimethyl-4-[(E)-2-(3-methyl-6-nitro-1,3-benzothiazol-3-ium-2-yl)ethenyl]aniline; 4-methylbenzenesulfonate IUPAC Name: N,N-dimethyl-4-[(E)-2-(3-methyl-6-nitro-1,3-benzothiazol-3-ium-2-yl)ethenyl]aniline; 4-methylbenzenesulfonate Traditional Name: dimethyl-[4-[(E)-2-(3-methyl-6-nitro-1,3-benzothiazol-3-ium-2-yl)vinyl]phenyl]amine tosylate Formula: C25H25N3O5S2 MolecularWeight: 511.6131

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+]1=C(SC2=C1C=CC(=C2)[N+](=O)[O-])C=CC3=CC=C(C=C3)N(C)C

Isomeric SMILES

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

InChI

InChI=1S/C18H18N3O2S.C7H8O3S/c1-19(2)14-7-4-13(5-8-14)6-11-18-20(3)16-10-9-15(21(22)23)12-17(16)24-18;1-6-2-4-7(5-3-6)11(8,9)10/h4-12H,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1