2-[(E)-2-(cyclohexen-1-yl)ethenyl]-3-ethyl-1,3-benzothiazol-3-ium; 4-methylbenzenesulfonate

Systemtic Name: 2-[(E)-2-(cyclohexen-1-yl)ethenyl]-3-ethyl-1,3-benzothiazol-3-ium; 4-methylbenzenesulfonate Openeye Name: 2-[(E)-2-(cyclohexen-1-yl)vinyl]-3-ethyl-1,3-benzothiazol-3-ium; 4-methylbenzenesulfonate CAS Name: 2-[(E)-2-(1-cyclohexenyl)ethenyl]-3-ethyl-1,3-benzothiazol-3-ium; 4-methylbenzenesulfonate IUPAC Name: 2-[(E)-2-(cyclohexen-1-yl)ethenyl]-3-ethyl-1,3-benzothiazol-3-ium; 4-methylbenzenesulfonate Traditional Name: 2-[(E)-2-(cyclohexen-1-yl)vinyl]-3-ethyl-1,3-benzothiazol-3-ium tosylate Formula: C24H27NO3S2 MolecularWeight: 441.60608

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Descriptors Computed from Structure

Canonical SMILES:

CC[N+]1=C(SC2=CC=CC=C21)C=CC3=CCCCC3.CC1=CC=C(C=C1)S(=O)(=O)[O-]

Isomeric SMILES

CC[N+]1=C(SC2=CC=CC=C21)/C=C/C3=CCCCC3.CC1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

InChI=1S/C17H20NS.C7H8O3S/c1-2-18-15-10-6-7-11-16(15)19-17(18)13-12-14-8-4-3-5-9-14;1-6-2-4-7(5-3-6)11(8,9)10/h6-8,10-13H,2-5,9H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1/b13-12+;