(2S)-N-ethyl-3-(4-ethylphenyl)-3-oxidanylidene-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanethioamide

Systemtic Name: (2S)-N-ethyl-3-(4-ethylphenyl)-3-oxidanylidene-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanethioamide Openeye Name: (2S)-N-ethyl-3-(4-ethylphenyl)-3-oxo-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanethioamide CAS Name: (2S)-N-ethyl-3-(4-ethylphenyl)-3-oxo-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanethioamide IUPAC Name: (2S)-N-ethyl-3-(4-ethylphenyl)-3-oxo-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanethioamide Traditional Name: (2S)-N-ethyl-3-(4-ethylphenyl)-3-keto-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)thiopropionamide Formula: C22H27N2OS+ MolecularWeight: 367.52758

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC=C(C=C1)C(=O)C(C(=S)NCC)[N+]2=CC3=C(CCCC3)C=C2

Isomeric SMILES

CCC1=CC=C(C=C1)C(=O)[C@@H](C(=S)NCC)[N+]2=CC3=C(CCCC3)C=C2

InChI

InChI=1S/C22H26N2OS/c1-3-16-9-11-18(12-10-16)21(25)20(22(26)23-4-2)24-14-13-17-7-5-6-8-19(17)15-24/h9-15,20H,3-8H2,1-2H3/p+1/t20-/m0/s1