4-methylbenzenesulfonate; 2-(1-methylimidazol-1-ium-1-yl)ethyl (Z)-3-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate

Systemtic Name: 4-methylbenzenesulfonate; 2-(1-methylimidazol-1-ium-1-yl)ethyl (Z)-3-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate Openeye Name: 4-methylbenzenesulfonate; 2-(1-methylimidazol-1-ium-1-yl)ethyl (Z)-3-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate CAS Name: (Z)-3-cyano-3-[4-(diethylamino)phenyl]-2-propenoic acid 2-(1-methyl-1-imidazol-1-iumyl)ethyl ester; 4-methylbenzenesulfonate IUPAC Name: 4-methylbenzenesulfonate; 2-(1-methylimidazol-1-ium-1-yl)ethyl (Z)-3-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate Traditional Name: (Z)-3-cyano-3-[4-(diethylamino)phenyl]acrylic acid 2-(1-methylimidazol-1-ium-1-yl)ethyl ester tosylate Formula: C27H32N4O5S MolecularWeight: 524.63178

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Descriptors Computed from Structure

Canonical SMILES:

CCN(CC)C1=CC=C(C=C1)C(=CC(=O)OCC[N+]2(C=CN=C2)C)C#N.CC1=CC=C(C=C1)S(=O)(=O)[O-]

Isomeric SMILES

CCN(CC)C1=CC=C(C=C1)/C(=C/C(=O)OCC[N+]2(C=CN=C2)C)/C#N.CC1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

InChI=1S/C20H25N4O2.C7H8O3S/c1-4-23(5-2)19-8-6-17(7-9-19)18(15-21)14-20(25)26-13-12-24(3)11-10-22-16-24;1-6-2-4-7(5-3-6)11(8,9)10/h6-11,14,16H,4-5,12-13H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1/b18-14+;