4-methylbenzenesulfonate; 1-methyl-2-[4-(1-methylquinolin-1-ium-2-yl)sulfanylbutylsulfanyl]quinolin-1-ium

Systemtic Name: 4-methylbenzenesulfonate; 1-methyl-2-[4-(1-methylquinolin-1-ium-2-yl)sulfanylbutylsulfanyl]quinolin-1-ium Openeye Name: 4-methylbenzenesulfonate; 1-methyl-2-[4-(1-methylquinolin-1-ium-2-yl)sulfanylbutylsulfanyl]quinolin-1-ium CAS Name: 4-methylbenzenesulfonate; 1-methyl-2-[4-[(1-methyl-2-quinolin-1-iumyl)thio]butylthio]quinolin-1-ium IUPAC Name: 4-methylbenzenesulfonate; 1-methyl-2-[4-(1-methylquinolin-1-ium-2-yl)sulfanylbutylsulfanyl]quinolin-1-ium Traditional Name: 1-methyl-2-[4-[(1-methylquinolin-1-ium-2-yl)thio]butylthio]quinolin-1-ium ditosylate Formula: C38H40N2O6S4 MolecularWeight: 748.994

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+]1=C(C=CC2=CC=CC=C21)SCCCCSC3=[N+](C4=CC=CC=C4C=C3)C

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+]1=C(C=CC2=CC=CC=C21)SCCCCSC3=[N+](C4=CC=CC=C4C=C3)C

InChI

InChI=1S/C24H26N2S2.2C7H8O3S/c1-25-21-11-5-3-9-19(21)13-15-23(25)27-17-7-8-18-28-24-16-14-20-10-4-6-12-22(20)26(24)2;2*1-6-2-4-7(5-3-6)11(8,9)10/h3-6,9-16H,7-8,17-18H2,1-2H3;2*2-5H,1H3,(H,8,9,10)/q+2;;/p-2