(2S)-2-(6-azanyl-3,5-dicyano-pyridin-1-ium-2-yl)sulfanyl-N-[(2S)-2-phenylbutyl]propanamide

Systemtic Name: (2S)-2-(6-azanyl-3,5-dicyano-pyridin-1-ium-2-yl)sulfanyl-N-[(2S)-2-phenylbutyl]propanamide Openeye Name: (2S)-2-(6-amino-3,5-dicyano-pyridin-1-ium-2-yl)sulfanyl-N-[(2S)-2-phenylbutyl]propanamide CAS Name: (2S)-2-[(6-amino-3,5-dicyano-2-pyridin-1-iumyl)thio]-N-[(2S)-2-phenylbutyl]propanamide IUPAC Name: (2S)-2-(6-amino-3,5-dicyanopyridin-1-ium-2-yl)sulfanyl-N-[(2S)-2-phenylbutyl]propanamide Traditional Name: (2S)-2-[(6-amino-3,5-dicyano-pyridin-1-ium-2-yl)thio]-N-[(2S)-2-phenylbutyl]propionamide Formula: C20H22N5OS+ MolecularWeight: 380.48658

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Descriptors Computed from Structure

Canonical SMILES:

CCC(CNC(=O)C(C)SC1=C(C=C(C(=[NH+]1)N)C#N)C#N)C2=CC=CC=C2

Isomeric SMILES

CC[C@H](CNC(=O)[C@H](C)SC1=C(C=C(C(=[NH+]1)N)C#N)C#N)C2=CC=CC=C2

InChI

InChI=1S/C20H21N5OS/c1-3-14(15-7-5-4-6-8-15)12-24-19(26)13(2)27-20-17(11-22)9-16(10-21)18(23)25-20/h4-9,13-14H,3,12H2,1-2H3,(H2,23,25)(H,24,26)/p+1/t13-,14+/m0/s1