4-methylbenzenesulfonate; 2-methyl-1,3-di(pentan-2-yl)-2H-imidazo[4,5-b]quinoxalin-9-ium

Systemtic Name: 4-methylbenzenesulfonate; 2-methyl-1,3-di(pentan-2-yl)-2H-imidazo[4,5-b]quinoxalin-9-ium Openeye Name: 4-methylbenzenesulfonate; 2-methyl-1,3-bis(1-methylbutyl)-2H-imidazo[4,5-b]quinoxalin-9-ium CAS Name: 4-methylbenzenesulfonate; 2-methyl-1,3-di(pentan-2-yl)-2H-imidazo[4,5-b]quinoxalin-9-ium IUPAC Name: 4-methylbenzenesulfonate; 2-methyl-1,3-di(pentan-2-yl)-2H-imidazo[4,5-b]quinoxalin-9-ium Traditional Name: 2-methyl-1,3-bis(1-methylbutyl)-2H-imidazo[4,5-b]quinoxalin-9-ium tosylate Formula: C27H38N4O3S MolecularWeight: 498.68062

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(C)N1C(N(C2=NC3=CC=CC=C3[NH+]=C21)C(C)CCC)C.CC1=CC=C(C=C1)S(=O)(=O)[O-]

Isomeric SMILES

CCCC(C)N1C(N(C2=NC3=CC=CC=C3[NH+]=C21)C(C)CCC)C.CC1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

InChI=1S/C20H30N4.C7H8O3S/c1-6-10-14(3)23-16(5)24(15(4)11-7-2)20-19(23)21-17-12-8-9-13-18(17)22-20;1-6-2-4-7(5-3-6)11(8,9)10/h8-9,12-16H,6-7,10-11H2,1-5H3;2-5H,1H3,(H,8,9,10)