2-[(3-cyano-5,7-dimethyl-quinolin-1-ium-2-yl)amino]ethyl 4-methylbenzoate

Systemtic Name: 2-[(3-cyano-5,7-dimethyl-quinolin-1-ium-2-yl)amino]ethyl 4-methylbenzoate Openeye Name: 2-[(3-cyano-5,7-dimethyl-quinolin-1-ium-2-yl)amino]ethyl 4-methylbenzoate CAS Name: 4-methylbenzoic acid 2-[(3-cyano-5,7-dimethyl-2-quinolin-1-iumyl)amino]ethyl ester IUPAC Name: 2-[(3-cyano-5,7-dimethylquinolin-1-ium-2-yl)amino]ethyl 4-methylbenzoate Traditional Name: 4-methylbenzoic acid 2-[(3-cyano-5,7-dimethyl-quinolin-1-ium-2-yl)amino]ethyl ester Formula: C22H22N3O2+ MolecularWeight: 360.42898

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C(=O)OCCNC2=[NH+]C3=CC(=CC(=C3C=C2C#N)C)C

Isomeric SMILES

CC1=CC=C(C=C1)C(=O)OCCNC2=[NH+]C3=CC(=CC(=C3C=C2C#N)C)C

InChI

InChI=1S/C22H21N3O2/c1-14-4-6-17(7-5-14)22(26)27-9-8-24-21-18(13-23)12-19-16(3)10-15(2)11-20(19)25-21/h4-7,10-12H,8-9H2,1-3H3,(H,24,25)/p+1