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

Systemtic Name: methyl 2-[(4-cyano-1-piperidin-1-yl-5,6,7,8-tetrahydroisoquinolin-2-ium-3-yl)sulfanyl]ethanoate Openeye Name: methyl 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]acetic acid methyl ester IUPAC Name: methyl 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]acetic acid methyl ester Formula: C18H24N3O2S+ MolecularWeight: 346.46706

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CSC1=[NH+]C(=C2CCCCC2=C1C#N)N3CCCCC3

Isomeric SMILES

COC(=O)CSC1=[NH+]C(=C2CCCCC2=C1C#N)N3CCCCC3

InChI

InChI=1S/C18H23N3O2S/c1-23-16(22)12-24-18-15(11-19)13-7-3-4-8-14(13)17(20-18)21-9-5-2-6-10-21/h2-10,12H2,1H3/p+1