2-[(4-cyano-1-piperidin-1-yl-5,6,7,8-tetrahydroisoquinolin-2-ium-3-yl)sulfanyl]ethanoate

Systemtic Name: 2-[(4-cyano-1-piperidin-1-yl-5,6,7,8-tetrahydroisoquinolin-2-ium-3-yl)sulfanyl]ethanoate Openeye Name: 2-[[4-cyano-1-(1-piperidyl)-5,6,7,8-tetrahydroisoquinolin-2-ium-3-yl]sulfanyl]acetate CAS Name: 2-[[4-cyano-1-(1-piperidinyl)-5,6,7,8-tetrahydroisoquinolin-2-ium-3-yl]thio]acetate IUPAC Name: 2-[(4-cyano-1-piperidin-1-yl-5,6,7,8-tetrahydroisoquinolin-2-ium-3-yl)sulfanyl]acetate Traditional Name: 2-[(4-cyano-1-piperidino-5,6,7,8-tetrahydroisoquinolin-2-ium-3-yl)thio]acetate Formula: C17H21N3O2S MolecularWeight: 331.43254

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Descriptors Computed from Structure

Canonical SMILES:

C1CCN(CC1)C2=C3CCCCC3=C(C(=[NH+]2)SCC(=O)[O-])C#N

Isomeric SMILES

C1CCN(CC1)C2=C3CCCCC3=C(C(=[NH+]2)SCC(=O)[O-])C#N

InChI

InChI=1S/C17H21N3O2S/c18-10-14-12-6-2-3-7-13(12)16(20-8-4-1-5-9-20)19-17(14)23-11-15(21)22/h1-9,11H2,(H,21,22)