ethyl 2-[4-(4-cyano-1-phenyl-5,6,7,8-tetrahydroisoquinolin-2-ium-3-yl)piperazin-1-yl]-2-oxidanylidene-ethanoate

Systemtic Name: ethyl 2-[4-(4-cyano-1-phenyl-5,6,7,8-tetrahydroisoquinolin-2-ium-3-yl)piperazin-1-yl]-2-oxidanylidene-ethanoate Openeye Name: ethyl 2-[4-(4-cyano-1-phenyl-5,6,7,8-tetrahydroisoquinolin-2-ium-3-yl)piperazin-1-yl]-2-oxo-acetate CAS Name: 2-[4-(4-cyano-1-phenyl-5,6,7,8-tetrahydroisoquinolin-2-ium-3-yl)-1-piperazinyl]-2-oxoacetic acid ethyl ester IUPAC Name: ethyl 2-[4-(4-cyano-1-phenyl-5,6,7,8-tetrahydroisoquinolin-2-ium-3-yl)piperazin-1-yl]-2-oxoacetate Traditional Name: 2-[4-(4-cyano-1-phenyl-5,6,7,8-tetrahydroisoquinolin-2-ium-3-yl)piperazino]-2-keto-acetic acid ethyl ester Formula: C24H27N4O3+ MolecularWeight: 419.49618

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C(=O)N1CCN(CC1)C2=[NH+]C(=C3CCCCC3=C2C#N)C4=CC=CC=C4

Isomeric SMILES

CCOC(=O)C(=O)N1CCN(CC1)C2=[NH+]C(=C3CCCCC3=C2C#N)C4=CC=CC=C4

InChI

InChI=1S/C24H26N4O3/c1-2-31-24(30)23(29)28-14-12-27(13-15-28)22-20(16-25)18-10-6-7-11-19(18)21(26-22)17-8-4-3-5-9-17/h3-5,8-9H,2,6-7,10-15H2,1H3/p+1