methyl 5-[(4-cyano-1-pyrrolidin-1-yl-5,6,7,8-tetrahydroisoquinolin-2-ium-3-yl)sulfanylmethyl]furan-2-carboxylate

Systemtic Name: methyl 5-[(4-cyano-1-pyrrolidin-1-yl-5,6,7,8-tetrahydroisoquinolin-2-ium-3-yl)sulfanylmethyl]furan-2-carboxylate Openeye Name: methyl 5-[(4-cyano-1-pyrrolidin-1-yl-5,6,7,8-tetrahydroisoquinolin-2-ium-3-yl)sulfanylmethyl]furan-2-carboxylate CAS Name: 5-[[[4-cyano-1-(1-pyrrolidinyl)-5,6,7,8-tetrahydroisoquinolin-2-ium-3-yl]thio]methyl]-2-furancarboxylic acid methyl ester IUPAC Name: methyl 5-[(4-cyano-1-pyrrolidin-1-yl-5,6,7,8-tetrahydroisoquinolin-2-ium-3-yl)sulfanylmethyl]furan-2-carboxylate Traditional Name: 5-[[(4-cyano-1-pyrrolidino-5,6,7,8-tetrahydroisoquinolin-2-ium-3-yl)thio]methyl]furan-2-carboxylic acid methyl ester Formula: C21H24N3O3S+ MolecularWeight: 398.49856

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(O1)CSC2=[NH+]C(=C3CCCCC3=C2C#N)N4CCCC4

Isomeric SMILES

COC(=O)C1=CC=C(O1)CSC2=[NH+]C(=C3CCCCC3=C2C#N)N4CCCC4

InChI

InChI=1S/C21H23N3O3S/c1-26-21(25)18-9-8-14(27-18)13-28-20-17(12-22)15-6-2-3-7-16(15)19(23-20)24-10-4-5-11-24/h8-9H,2-7,10-11,13H2,1H3/p+1