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

Systemtic Name: (2S)-N-(2-methylphenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-ium-1-yl]propanamide Openeye Name: (2S)-2-[4-(8-nitro-5-isoquinolyl)piperazin-1-ium-1-yl]-N-(o-tolyl)propanamide CAS Name: (2S)-N-(2-methylphenyl)-2-[4-(8-nitro-5-isoquinolinyl)-1-piperazin-1-iumyl]propanamide IUPAC Name: (2S)-N-(2-methylphenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-ium-1-yl]propanamide Traditional Name: (2S)-2-[4-(8-nitro-5-isoquinolyl)piperazin-1-ium-1-yl]-N-(o-tolyl)propionamide Formula: C23H26N5O3+ MolecularWeight: 420.48424

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1NC(=O)C(C)[NH+]2CCN(CC2)C3=C4C=CN=CC4=C(C=C3)[N+](=O)[O-]

Isomeric SMILES

CC1=CC=CC=C1NC(=O)[C@H](C)[NH+]2CCN(CC2)C3=C4C=CN=CC4=C(C=C3)[N+](=O)[O-]

InChI

InChI=1S/C23H25N5O3/c1-16-5-3-4-6-20(16)25-23(29)17(2)26-11-13-27(14-12-26)21-7-8-22(28(30)31)19-15-24-10-9-18(19)21/h3-10,15,17H,11-14H2,1-2H3,(H,25,29)/p+1/t17-/m0/s1