3-ethyl-2-methyl-benzo[f][1,3]benzothiazol-3-ium; 4-methylbenzenesulfonate

Systemtic Name: 3-ethyl-2-methyl-benzo[f][1,3]benzothiazol-3-ium; 4-methylbenzenesulfonate Openeye Name: 3-ethyl-2-methyl-benzo[f][1,3]benzothiazol-3-ium; 4-methylbenzenesulfonate CAS Name: 3-ethyl-2-methylbenzo[f][1,3]benzothiazol-3-ium; 4-methylbenzenesulfonate IUPAC Name: 3-ethyl-2-methylbenzo[f][1,3]benzothiazol-3-ium; 4-methylbenzenesulfonate Traditional Name: 3-ethyl-2-methyl-benzo[f][1,3]benzothiazol-3-ium tosylate Formula: C21H21NO3S2 MolecularWeight: 399.52634

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Descriptors Computed from Structure

Canonical SMILES:

CC[N+]1=C(SC2=CC3=CC=CC=C3C=C21)C.CC1=CC=C(C=C1)S(=O)(=O)[O-]

Isomeric SMILES

CC[N+]1=C(SC2=CC3=CC=CC=C3C=C21)C.CC1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

InChI=1S/C14H14NS.C7H8O3S/c1-3-15-10(2)16-14-9-12-7-5-4-6-11(12)8-13(14)15;1-6-2-4-7(5-3-6)11(8,9)10/h4-9H,3H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1