3-(phenylmethylsulfanyl)-1-piperidin-1-yl-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile

Systemtic Name: 3-(phenylmethylsulfanyl)-1-piperidin-1-yl-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile Openeye Name: 3-benzylsulfanyl-1-(1-piperidyl)-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile CAS Name: 3-(phenylmethylthio)-1-(1-piperidinyl)-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile IUPAC Name: 3-benzylsulfanyl-1-piperidin-1-yl-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile Traditional Name: 3-(benzylthio)-1-piperidino-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile Formula: C22H26N3S+ MolecularWeight: 364.52694

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Descriptors Computed from Structure

Canonical SMILES:

C1CCN(CC1)C2=C3CCCCC3=C(C(=[NH+]2)SCC4=CC=CC=C4)C#N

Isomeric SMILES

C1CCN(CC1)C2=C3CCCCC3=C(C(=[NH+]2)SCC4=CC=CC=C4)C#N

InChI

InChI=1S/C22H25N3S/c23-15-20-18-11-5-6-12-19(18)21(25-13-7-2-8-14-25)24-22(20)26-16-17-9-3-1-4-10-17/h1,3-4,9-10H,2,5-8,11-14,16H2/p+1