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

Systemtic Name: 1-ethyl-3-(phenylmethylsulfanyl)-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile Openeye Name: 3-benzylsulfanyl-1-ethyl-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile CAS Name: 1-ethyl-3-(phenylmethylthio)-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile IUPAC Name: 3-benzylsulfanyl-1-ethyl-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile Traditional Name: 3-(benzylthio)-1-ethyl-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile Formula: C19H21N2S+ MolecularWeight: 309.44844

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=C2CCCCC2=C(C(=[NH+]1)SCC3=CC=CC=C3)C#N

Isomeric SMILES

CCC1=C2CCCCC2=C(C(=[NH+]1)SCC3=CC=CC=C3)C#N

InChI

InChI=1S/C19H20N2S/c1-2-18-16-11-7-6-10-15(16)17(12-20)19(21-18)22-13-14-8-4-3-5-9-14/h3-5,8-9H,2,6-7,10-11,13H2,1H3/p+1