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

Systemtic Name: methyl 5-[[4-cyano-1-(4-methylpiperidin-1-yl)-5,6,7,8-tetrahydroisoquinolin-2-ium-3-yl]sulfanylmethyl]furan-2-carboxylate Openeye Name: methyl 5-[[4-cyano-1-(4-methyl-1-piperidyl)-5,6,7,8-tetrahydroisoquinolin-2-ium-3-yl]sulfanylmethyl]furan-2-carboxylate CAS Name: 5-[[[4-cyano-1-(4-methyl-1-piperidinyl)-5,6,7,8-tetrahydroisoquinolin-2-ium-3-yl]thio]methyl]-2-furancarboxylic acid methyl ester IUPAC Name: methyl 5-[[4-cyano-1-(4-methylpiperidin-1-yl)-5,6,7,8-tetrahydroisoquinolin-2-ium-3-yl]sulfanylmethyl]furan-2-carboxylate Traditional Name: 5-[[[4-cyano-1-(4-methylpiperidino)-5,6,7,8-tetrahydroisoquinolin-2-ium-3-yl]thio]methyl]furan-2-carboxylic acid methyl ester Formula: C23H28N3O3S+ MolecularWeight: 426.55172

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCN(CC1)C2=C3CCCCC3=C(C(=[NH+]2)SCC4=CC=C(O4)C(=O)OC)C#N

Isomeric SMILES

CC1CCN(CC1)C2=C3CCCCC3=C(C(=[NH+]2)SCC4=CC=C(O4)C(=O)OC)C#N

InChI

InChI=1S/C23H27N3O3S/c1-15-9-11-26(12-10-15)21-18-6-4-3-5-17(18)19(13-24)22(25-21)30-14-16-7-8-20(29-16)23(27)28-2/h7-8,15H,3-6,9-12,14H2,1-2H3/p+1