(2R)-N-(2-methylsulfanylphenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-ium-1-yl]propanamide

Systemtic Name: (2R)-N-(2-methylsulfanylphenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-ium-1-yl]propanamide Openeye Name: (2R)-N-(2-methylsulfanylphenyl)-2-[4-(8-nitro-5-isoquinolyl)piperazin-1-ium-1-yl]propanamide CAS Name: (2R)-N-[2-(methylthio)phenyl]-2-[4-(8-nitro-5-isoquinolinyl)-1-piperazin-1-iumyl]propanamide IUPAC Name: (2R)-N-(2-methylsulfanylphenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-ium-1-yl]propanamide Traditional Name: (2R)-N-[2-(methylthio)phenyl]-2-[4-(8-nitro-5-isoquinolyl)piperazin-1-ium-1-yl]propionamide Formula: C23H26N5O3S+ MolecularWeight: 452.54924

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC1=CC=CC=C1SC)[NH+]2CCN(CC2)C3=C4C=CN=CC4=C(C=C3)[N+](=O)[O-]

Isomeric SMILES

C[C@H](C(=O)NC1=CC=CC=C1SC)[NH+]2CCN(CC2)C3=C4C=CN=CC4=C(C=C3)[N+](=O)[O-]

InChI

InChI=1S/C23H25N5O3S/c1-16(23(29)25-19-5-3-4-6-22(19)32-2)26-11-13-27(14-12-26)20-7-8-21(28(30)31)18-15-24-10-9-17(18)20/h3-10,15-16H,11-14H2,1-2H3,(H,25,29)/p+1/t16-/m1/s1