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

Systemtic Name: 4-methylbenzenesulfonate; 1-octadecyl-4-phenylsulfanyl-quinolin-1-ium Openeye Name: 4-methylbenzenesulfonate; 1-octadecyl-4-phenylsulfanyl-quinolin-1-ium CAS Name: 4-methylbenzenesulfonate; 1-octadecyl-4-(phenylthio)quinolin-1-ium IUPAC Name: 4-methylbenzenesulfonate; 1-octadecyl-4-phenylsulfanylquinolin-1-ium Traditional Name: 4-(phenylthio)-1-stearyl-quinolin-1-ium tosylate Formula: C40H55NO3S2 MolecularWeight: 661.9996

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCC[N+]1=CC=C(C2=CC=CC=C21)SC3=CC=CC=C3.CC1=CC=C(C=C1)S(=O)(=O)[O-]

Isomeric SMILES

CCCCCCCCCCCCCCCCCC[N+]1=CC=C(C2=CC=CC=C21)SC3=CC=CC=C3.CC1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

InChI=1S/C33H48NS.C7H8O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-28-34-29-27-33(31-25-20-21-26-32(31)34)35-30-23-18-17-19-24-30;1-6-2-4-7(5-3-6)11(8,9)10/h17-21,23-27,29H,2-16,22,28H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1