3-phenacylsulfanyl-1-pyrrolidin-1-yl-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile

Systemtic Name: 3-phenacylsulfanyl-1-pyrrolidin-1-yl-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile Openeye Name: 3-phenacylsulfanyl-1-pyrrolidin-1-yl-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile CAS Name: 3-(phenacylthio)-1-(1-pyrrolidinyl)-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile IUPAC Name: 3-phenacylsulfanyl-1-pyrrolidin-1-yl-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile Traditional Name: 3-(phenacylthio)-1-pyrrolidino-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile Formula: C22H24N3OS+ MolecularWeight: 378.51046

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC2=C([NH+]=C(C(=C2C1)C#N)SCC(=O)C3=CC=CC=C3)N4CCCC4

Isomeric SMILES

C1CCC2=C([NH+]=C(C(=C2C1)C#N)SCC(=O)C3=CC=CC=C3)N4CCCC4

InChI

InChI=1S/C22H23N3OS/c23-14-19-17-10-4-5-11-18(17)21(25-12-6-7-13-25)24-22(19)27-15-20(26)16-8-2-1-3-9-16/h1-3,8-9H,4-7,10-13,15H2/p+1