[2-(4-azanylbutyl)-3,4-dihydro-1H-isoquinolin-7-yl] 4-cyanobenzenesulfonate

Systemtic Name: [2-(4-azanylbutyl)-3,4-dihydro-1H-isoquinolin-7-yl] 4-cyanobenzenesulfonate Openeye Name: [2-(4-aminobutyl)-3,4-dihydro-1H-isoquinolin-7-yl] 4-cyanobenzenesulfonate CAS Name: 4-cyanobenzenesulfonic acid [2-(4-aminobutyl)-3,4-dihydro-1H-isoquinolin-7-yl] ester IUPAC Name: [2-(4-aminobutyl)-3,4-dihydro-1H-isoquinolin-7-yl] 4-cyanobenzenesulfonate Traditional Name: 4-cyanobenzenesulfonic acid [2-(4-aminobutyl)-3,4-dihydro-1H-isoquinolin-7-yl] ester Formula: C20H23N3O3S MolecularWeight: 385.47992

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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)CCCCN

Isomeric SMILES

C1CN(CC2=C1C=CC(=C2)OS(=O)(=O)C3=CC=C(C=C3)C#N)CCCCN

InChI

InChI=1S/C20H23N3O3S/c21-10-1-2-11-23-12-9-17-5-6-19(13-18(17)15-23)26-27(24,25)20-7-3-16(14-22)4-8-20/h3-8,13H,1-2,9-12,15,21H2