2-[(E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxyethyl-trimethyl-azanium benzoate

Systemtic Name: 2-[(E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxyethyl-trimethyl-azanium benzoate Openeye Name: 2-[(E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxyethyl-trimethyl-ammonium benzoate CAS Name: 2-[(E)-2-cyano-3-[4-(diethylamino)phenyl]-1-oxoprop-2-enoxy]ethyl-trimethylammonium benzoate IUPAC Name: 2-[(E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxyethyl-trimethylazanium benzoate Traditional Name: 2-[(E)-2-cyano-3-[4-(diethylamino)phenyl]acryloyl]oxyethyl-trimethyl-ammonium benzoate Formula: C26H33N3O4 MolecularWeight: 451.55792

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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+](C)(C)C.C1=CC=C(C=C1)C(=O)[O-]

Isomeric SMILES

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

InChI

InChI=1S/C19H28N3O2.C7H6O2/c1-6-21(7-2)18-10-8-16(9-11-18)14-17(15-20)19(23)24-13-12-22(3,4)5;8-7(9)6-4-2-1-3-5-6/h8-11,14H,6-7,12-13H2,1-5H3;1-5H,(H,8,9)/q+1;/p-1/b17-14+;