(2S)-N-(3-fluoranyl-4-methyl-phenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-ium-1-yl]propanamide

Systemtic Name: (2S)-N-(3-fluoranyl-4-methyl-phenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-ium-1-yl]propanamide Openeye Name: (2S)-N-(3-fluoro-4-methyl-phenyl)-2-[4-(8-nitro-5-isoquinolyl)piperazin-1-ium-1-yl]propanamide CAS Name: (2S)-N-(3-fluoro-4-methylphenyl)-2-[4-(8-nitro-5-isoquinolinyl)-1-piperazin-1-iumyl]propanamide IUPAC Name: (2S)-N-(3-fluoro-4-methylphenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-ium-1-yl]propanamide Traditional Name: (2S)-N-(3-fluoro-4-methyl-phenyl)-2-[4-(8-nitro-5-isoquinolyl)piperazin-1-ium-1-yl]propionamide Formula: C23H25FN5O3+ MolecularWeight: 438.474703

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)NC(=O)C(C)[NH+]2CCN(CC2)C3=C4C=CN=CC4=C(C=C3)[N+](=O)[O-])F

Isomeric SMILES

CC1=C(C=C(C=C1)NC(=O)[C@H](C)[NH+]2CCN(CC2)C3=C4C=CN=CC4=C(C=C3)[N+](=O)[O-])F

InChI

InChI=1S/C23H24FN5O3/c1-15-3-4-17(13-20(15)24)26-23(30)16(2)27-9-11-28(12-10-27)21-5-6-22(29(31)32)19-14-25-8-7-18(19)21/h3-8,13-14,16H,9-12H2,1-2H3,(H,26,30)/p+1/t16-/m0/s1