(2S)-N-(2-methylsulfanylphenyl)-2-(4-phenethylpiperazin-1-ium-1-yl)propanamide

Systemtic Name: (2S)-N-(2-methylsulfanylphenyl)-2-(4-phenethylpiperazin-1-ium-1-yl)propanamide Openeye Name: (2S)-N-(2-methylsulfanylphenyl)-2-(4-phenethylpiperazin-1-ium-1-yl)propanamide CAS Name: (2S)-N-[2-(methylthio)phenyl]-2-(4-phenethyl-1-piperazin-1-iumyl)propanamide IUPAC Name: (2S)-N-(2-methylsulfanylphenyl)-2-(4-phenethylpiperazin-1-ium-1-yl)propanamide Traditional Name: (2S)-N-[2-(methylthio)phenyl]-2-(4-phenethylpiperazin-1-ium-1-yl)propionamide Formula: C22H30N3OS+ MolecularWeight: 384.5581

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC1=CC=CC=C1SC)[NH+]2CCN(CC2)CCC3=CC=CC=C3

Isomeric SMILES

C[C@@H](C(=O)NC1=CC=CC=C1SC)[NH+]2CCN(CC2)CCC3=CC=CC=C3

InChI

InChI=1S/C22H29N3OS/c1-18(22(26)23-20-10-6-7-11-21(20)27-2)25-16-14-24(15-17-25)13-12-19-8-4-3-5-9-19/h3-11,18H,12-17H2,1-2H3,(H,23,26)/p+1/t18-/m0/s1