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

Systemtic Name: methyl (2R)-2-[(4-cyano-1-morpholin-4-yl-5,6,7,8-tetrahydroisoquinolin-2-ium-3-yl)sulfanyl]butanoate Openeye Name: methyl (2R)-2-[(4-cyano-1-morpholino-5,6,7,8-tetrahydroisoquinolin-2-ium-3-yl)sulfanyl]butanoate CAS Name: (2R)-2-[[4-cyano-1-(4-morpholinyl)-5,6,7,8-tetrahydroisoquinolin-2-ium-3-yl]thio]butanoic acid methyl ester IUPAC Name: methyl (2R)-2-[(4-cyano-1-morpholin-4-yl-5,6,7,8-tetrahydroisoquinolin-2-ium-3-yl)sulfanyl]butanoate Traditional Name: (2R)-2-[(4-cyano-1-morpholino-5,6,7,8-tetrahydroisoquinolin-2-ium-3-yl)thio]butyric acid methyl ester Formula: C19H26N3O3S+ MolecularWeight: 376.49304

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C(=O)OC)SC1=[NH+]C(=C2CCCCC2=C1C#N)N3CCOCC3

Isomeric SMILES

CC[C@H](C(=O)OC)SC1=[NH+]C(=C2CCCCC2=C1C#N)N3CCOCC3

InChI

InChI=1S/C19H25N3O3S/c1-3-16(19(23)24-2)26-18-15(12-20)13-6-4-5-7-14(13)17(21-18)22-8-10-25-11-9-22/h16H,3-11H2,1-2H3/p+1/t16-/m1/s1