4-methylbenzenesulfonate; 4-methyl-1-octadecyl-quinolin-1-ium

Systemtic Name: 4-methylbenzenesulfonate; 4-methyl-1-octadecyl-quinolin-1-ium Openeye Name: 4-methylbenzenesulfonate; 4-methyl-1-octadecyl-quinolin-1-ium CAS Name: 4-methylbenzenesulfonate; 4-methyl-1-octadecylquinolin-1-ium IUPAC Name: 4-methylbenzenesulfonate; 4-methyl-1-octadecylquinolin-1-ium Traditional Name: 4-methyl-1-stearyl-quinolin-1-ium tosylate Formula: C35H53NO3S MolecularWeight: 567.86522

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCC[N+]1=CC=C(C2=CC=CC=C21)C.CC1=CC=C(C=C1)S(=O)(=O)[O-]

Isomeric SMILES

CCCCCCCCCCCCCCCCCC[N+]1=CC=C(C2=CC=CC=C21)C.CC1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

InChI=1S/C28H46N.C7H8O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-29-25-23-26(2)27-21-18-19-22-28(27)29;1-6-2-4-7(5-3-6)11(8,9)10/h18-19,21-23,25H,3-17,20,24H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1