4-methylbenzenesulfonate; methyl 2-[(E)-2-(4-dimethylaminophenyl)ethenyl]-1-methyl-quinolin-1-ium-6-carboxylate

Systemtic Name: 4-methylbenzenesulfonate; methyl 2-[(E)-2-(4-dimethylaminophenyl)ethenyl]-1-methyl-quinolin-1-ium-6-carboxylate Openeye Name: 4-methylbenzenesulfonate; methyl 2-[(E)-2-(4-dimethylaminophenyl)vinyl]-1-methyl-quinolin-1-ium-6-carboxylate CAS Name: 2-[(E)-2-(4-dimethylaminophenyl)ethenyl]-1-methyl-6-quinolin-1-iumcarboxylic acid methyl ester; 4-methylbenzenesulfonate IUPAC Name: 4-methylbenzenesulfonate; methyl 2-[(E)-2-(4-dimethylaminophenyl)ethenyl]-1-methylquinolin-1-ium-6-carboxylate Traditional Name: 2-[(E)-2-(4-dimethylaminophenyl)vinyl]-1-methyl-quinolin-1-ium-6-carboxylic acid methyl ester tosylate Formula: C29H30N2O5S MolecularWeight: 518.6239

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+]1=C(C=CC2=C1C=CC(=C2)C(=O)OC)C=CC3=CC=C(C=C3)N(C)C

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+]1=C(C=CC2=C1C=CC(=C2)C(=O)OC)/C=C/C3=CC=C(C=C3)N(C)C

InChI

InChI=1S/C22H23N2O2.C7H8O3S/c1-23(2)19-10-5-16(6-11-19)7-12-20-13-8-17-15-18(22(25)26-4)9-14-21(17)24(20)3;1-6-2-4-7(5-3-6)11(8,9)10/h5-15H,1-4H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1