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

Systemtic Name: 2-[(4-cyano-1-morpholin-4-yl-5,6,7,8-tetrahydroisoquinolin-2-ium-3-yl)sulfanyl]ethanoate Openeye Name: 2-[(4-cyano-1-morpholino-5,6,7,8-tetrahydroisoquinolin-2-ium-3-yl)sulfanyl]acetate CAS Name: 2-[[4-cyano-1-(4-morpholinyl)-5,6,7,8-tetrahydroisoquinolin-2-ium-3-yl]thio]acetate IUPAC Name: 2-[(4-cyano-1-morpholin-4-yl-5,6,7,8-tetrahydroisoquinolin-2-ium-3-yl)sulfanyl]acetate Traditional Name: 2-[(4-cyano-1-morpholino-5,6,7,8-tetrahydroisoquinolin-2-ium-3-yl)thio]acetate Formula: C16H19N3O3S MolecularWeight: 333.40536

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC2=C([NH+]=C(C(=C2C1)C#N)SCC(=O)[O-])N3CCOCC3

Isomeric SMILES

C1CCC2=C([NH+]=C(C(=C2C1)C#N)SCC(=O)[O-])N3CCOCC3

InChI

InChI=1S/C16H19N3O3S/c17-9-13-11-3-1-2-4-12(11)15(19-5-7-22-8-6-19)18-16(13)23-10-14(20)21/h1-8,10H2,(H,20,21)