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

Systemtic Name: (2S)-N-(2-methoxy-5-methyl-phenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-ium-1-yl]propanamide Openeye Name: (2S)-N-(2-methoxy-5-methyl-phenyl)-2-[4-(8-nitro-5-isoquinolyl)piperazin-1-ium-1-yl]propanamide CAS Name: (2S)-N-(2-methoxy-5-methylphenyl)-2-[4-(8-nitro-5-isoquinolinyl)-1-piperazin-1-iumyl]propanamide IUPAC Name: (2S)-N-(2-methoxy-5-methylphenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-ium-1-yl]propanamide Traditional Name: (2S)-N-(2-methoxy-5-methyl-phenyl)-2-[4-(8-nitro-5-isoquinolyl)piperazin-1-ium-1-yl]propionamide Formula: C24H28N5O4+ MolecularWeight: 450.51022

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C24H27N5O4/c1-16-4-7-23(33-3)20(14-16)26-24(30)17(2)27-10-12-28(13-11-27)21-5-6-22(29(31)32)19-15-25-9-8-18(19)21/h4-9,14-15,17H,10-13H2,1-3H3,(H,26,30)/p+1/t17-/m0/s1