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

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

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC[N+]1=C(SC2=C1C3=CC=CC=C3C=C2)C.CC1=CC=C(C=C1)S(=O)(=O)[O-]

Isomeric SMILES

CC[N+]1=C(SC2=C1C3=CC=CC=C3C=C2)C.CC1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

InChI=1S/C14H14NS.C7H8O3S/c1-3-15-10(2)16-13-9-8-11-6-4-5-7-12(11)14(13)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