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

Systemtic Name: (2R)-2-[(4-cyano-1-piperidin-1-yl-5,6,7,8-tetrahydroisoquinolin-2-ium-3-yl)sulfanyl]propanoate Openeye Name: (2R)-2-[[4-cyano-1-(1-piperidyl)-5,6,7,8-tetrahydroisoquinolin-2-ium-3-yl]sulfanyl]propanoate CAS Name: (2R)-2-[[4-cyano-1-(1-piperidinyl)-5,6,7,8-tetrahydroisoquinolin-2-ium-3-yl]thio]propanoate IUPAC Name: (2R)-2-[(4-cyano-1-piperidin-1-yl-5,6,7,8-tetrahydroisoquinolin-2-ium-3-yl)sulfanyl]propanoate Traditional Name: (2R)-2-[(4-cyano-1-piperidino-5,6,7,8-tetrahydroisoquinolin-2-ium-3-yl)thio]propionate Formula: C18H23N3O2S MolecularWeight: 345.45912

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)[O-])SC1=[NH+]C(=C2CCCCC2=C1C#N)N3CCCCC3

Isomeric SMILES

C[C@H](C(=O)[O-])SC1=[NH+]C(=C2CCCCC2=C1C#N)N3CCCCC3

InChI

InChI=1S/C18H23N3O2S/c1-12(18(22)23)24-17-15(11-19)13-7-3-4-8-14(13)16(20-17)21-9-5-2-6-10-21/h12H,2-10H2,1H3,(H,22,23)/t12-/m1/s1