4-methylbenzenesulfonate; 2-methyl-3-octadecyl-1,3-benzothiazol-3-ium

Systemtic Name: 4-methylbenzenesulfonate; 2-methyl-3-octadecyl-1,3-benzothiazol-3-ium Openeye Name: 4-methylbenzenesulfonate; 2-methyl-3-octadecyl-1,3-benzothiazol-3-ium CAS Name: 4-methylbenzenesulfonate; 2-methyl-3-octadecyl-1,3-benzothiazol-3-ium IUPAC Name: 4-methylbenzenesulfonate; 2-methyl-3-octadecyl-1,3-benzothiazol-3-ium Traditional Name: 2-methyl-3-stearyl-1,3-benzothiazol-3-ium tosylate Formula: C33H51NO3S2 MolecularWeight: 573.89294

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C26H44NS.C7H8O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-27-24(2)28-26-22-19-18-21-25(26)27;1-6-2-4-7(5-3-6)11(8,9)10/h18-19,21-22H,3-17,20,23H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1