[2-[4-[[(E)-3-naphthalen-2-ylprop-2-enoyl]amino]butyl]-3,4-dihydro-1H-isoquinolin-7-yl] 4-cyanobenzenesulfonate

Systemtic Name: [2-[4-[[(E)-3-naphthalen-2-ylprop-2-enoyl]amino]butyl]-3,4-dihydro-1H-isoquinolin-7-yl] 4-cyanobenzenesulfonate Openeye Name: [2-[4-[[(E)-3-(2-naphthyl)prop-2-enoyl]amino]butyl]-3,4-dihydro-1H-isoquinolin-7-yl] 4-cyanobenzenesulfonate CAS Name: 4-cyanobenzenesulfonic acid [2-[4-[[(E)-3-(2-naphthalenyl)-1-oxoprop-2-enyl]amino]butyl]-3,4-dihydro-1H-isoquinolin-7-yl] ester IUPAC Name: [2-[4-[[(E)-3-naphthalen-2-ylprop-2-enoyl]amino]butyl]-3,4-dihydro-1H-isoquinolin-7-yl] 4-cyanobenzenesulfonate Traditional Name: 4-cyanobenzenesulfonic acid [2-[4-[[(E)-3-(2-naphthyl)acryloyl]amino]butyl]-3,4-dihydro-1H-isoquinolin-7-yl] ester Formula: C33H31N3O4S MolecularWeight: 565.68194

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC2=C1C=CC(=C2)OS(=O)(=O)C3=CC=C(C=C3)C#N)CCCCNC(=O)C=CC4=CC5=CC=CC=C5C=C4

Isomeric SMILES

C1CN(CC2=C1C=CC(=C2)OS(=O)(=O)C3=CC=C(C=C3)C#N)CCCCNC(=O)/C=C/C4=CC5=CC=CC=C5C=C4

InChI

InChI=1S/C33H31N3O4S/c34-23-26-8-14-32(15-9-26)41(38,39)40-31-13-12-28-17-20-36(24-30(28)22-31)19-4-3-18-35-33(37)16-10-25-7-11-27-5-1-2-6-29(27)21-25/h1-2,5-16,21-22H,3-4,17-20,24H2,(H,35,37)/b16-10+