4-[(E)-1-(1-ethylquinolin-1-ium-4-yl)-2-phenyl-ethenyl]-1-methyl-2-phenyl-pyrazol-3-one; 4-methylbenzenesulfonate

Systemtic Name: 4-[(E)-1-(1-ethylquinolin-1-ium-4-yl)-2-phenyl-ethenyl]-1-methyl-2-phenyl-pyrazol-3-one; 4-methylbenzenesulfonate Openeye Name: 4-[(E)-1-(1-ethylquinolin-1-ium-4-yl)-2-phenyl-vinyl]-1-methyl-2-phenyl-pyrazol-3-one; 4-methylbenzenesulfonate CAS Name: 4-[(E)-1-(1-ethyl-4-quinolin-1-iumyl)-2-phenylethenyl]-1-methyl-2-phenyl-3-pyrazolone; 4-methylbenzenesulfonate IUPAC Name: 4-[(E)-1-(1-ethylquinolin-1-ium-4-yl)-2-phenylethenyl]-1-methyl-2-phenylpyrazol-3-one; 4-methylbenzenesulfonate Traditional Name: 4-[(E)-1-(1-ethylquinolin-1-ium-4-yl)-2-phenyl-vinyl]-1-methyl-2-phenyl-3-pyrazolin-3-one tosylate Formula: C36H33N3O4S MolecularWeight: 603.72992

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Descriptors Computed from Structure

Canonical SMILES:

CC[N+]1=CC=C(C2=CC=CC=C21)C(=CC3=CC=CC=C3)C4=CN(N(C4=O)C5=CC=CC=C5)C.CC1=CC=C(C=C1)S(=O)(=O)[O-]

Isomeric SMILES

CC[N+]1=CC=C(C2=CC=CC=C21)/C(=C\C3=CC=CC=C3)/C4=CN(N(C4=O)C5=CC=CC=C5)C.CC1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

InChI=1S/C29H26N3O.C7H8O3S/c1-3-31-19-18-24(25-16-10-11-17-28(25)31)26(20-22-12-6-4-7-13-22)27-21-30(2)32(29(27)33)23-14-8-5-9-15-23;1-6-2-4-7(5-3-6)11(8,9)10/h4-21H,3H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1/b26-20+;