2-(1-methylpyrrol-1-ium-1-yl)ethyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate ethanoate

Systemtic Name: 2-(1-methylpyrrol-1-ium-1-yl)ethyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate ethanoate Openeye Name: 2-(1-methylpyrrol-1-ium-1-yl)ethyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate acetate CAS Name: (E)-2-cyano-3-[4-(diethylamino)phenyl]-2-propenoic acid 2-(1-methyl-1-pyrrol-1-iumyl)ethyl ester acetate IUPAC Name: 2-(1-methylpyrrol-1-ium-1-yl)ethyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate acetate Traditional Name: (E)-2-cyano-3-[4-(diethylamino)phenyl]acrylic acid 2-(1-methylpyrrol-1-ium-1-yl)ethyl ester acetate Formula: C23H29N3O4 MolecularWeight: 411.49406

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H26N3O2.C2H4O2/c1-4-23(5-2)20-10-8-18(9-11-20)16-19(17-22)21(25)26-15-14-24(3)12-6-7-13-24;1-2(3)4/h6-13,16H,4-5,14-15H2,1-3H3;1H3,(H,3,4)/q+1;/p-1/b19-16+;