3-(2-oxidanylidene-2-piperidin-1-yl-ethyl)sulfanyl-1-pyrrolidin-1-yl-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile

Systemtic Name: 3-(2-oxidanylidene-2-piperidin-1-yl-ethyl)sulfanyl-1-pyrrolidin-1-yl-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile Openeye Name: 3-[2-oxo-2-(1-piperidyl)ethyl]sulfanyl-1-pyrrolidin-1-yl-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile CAS Name: 3-[[2-oxo-2-(1-piperidinyl)ethyl]thio]-1-(1-pyrrolidinyl)-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile IUPAC Name: 3-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1-pyrrolidin-1-yl-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile Traditional Name: 3-[(2-keto-2-piperidino-ethyl)thio]-1-pyrrolidino-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile Formula: C21H29N4OS+ MolecularWeight: 385.54616

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Descriptors Computed from Structure

Canonical SMILES:

C1CCN(CC1)C(=O)CSC2=[NH+]C(=C3CCCCC3=C2C#N)N4CCCC4

Isomeric SMILES

C1CCN(CC1)C(=O)CSC2=[NH+]C(=C3CCCCC3=C2C#N)N4CCCC4

InChI

InChI=1S/C21H28N4OS/c22-14-18-16-8-2-3-9-17(16)20(25-12-6-7-13-25)23-21(18)27-15-19(26)24-10-4-1-5-11-24/h1-13,15H2/p+1