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

Systemtic Name: 2-ethylhexanoate; 2-(1-methylimidazol-1-ium-1-yl)ethyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate Openeye Name: 2-ethylhexanoate; 2-(1-methylimidazol-1-ium-1-yl)ethyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate CAS Name: (E)-2-cyano-3-[4-(diethylamino)phenyl]-2-propenoic acid 2-(1-methyl-1-imidazol-1-iumyl)ethyl ester; 2-ethylhexanoate IUPAC Name: 2-ethylhexanoate; 2-(1-methylimidazol-1-ium-1-yl)ethyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate Traditional Name: (E)-2-cyano-3-[4-(diethylamino)phenyl]acrylic acid 2-(1-methylimidazol-1-ium-1-yl)ethyl ester; 2-ethylhexanoate Formula: C28H40N4O4 MolecularWeight: 496.6416

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H25N4O2.C8H16O2/c1-4-23(5-2)19-8-6-17(7-9-19)14-18(15-21)20(25)26-13-12-24(3)11-10-22-16-24;1-3-5-6-7(4-2)8(9)10/h6-11,14,16H,4-5,12-13H2,1-3H3;7H,3-6H2,1-2H3,(H,9,10)/q+1;/p-1/b18-14+;