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

Systemtic Name: (2S)-N-(3-chloranyl-2-methyl-phenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-ium-1-yl]propanamide Openeye Name: (2S)-N-(3-chloro-2-methyl-phenyl)-2-[4-(8-nitro-5-isoquinolyl)piperazin-1-ium-1-yl]propanamide CAS Name: (2S)-N-(3-chloro-2-methylphenyl)-2-[4-(8-nitro-5-isoquinolinyl)-1-piperazin-1-iumyl]propanamide IUPAC Name: (2S)-N-(3-chloro-2-methylphenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-ium-1-yl]propanamide Traditional Name: (2S)-N-(3-chloro-2-methyl-phenyl)-2-[4-(8-nitro-5-isoquinolyl)piperazin-1-ium-1-yl]propionamide Formula: C23H25ClN5O3+ MolecularWeight: 454.9293

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC=C1Cl)NC(=O)C(C)[NH+]2CCN(CC2)C3=C4C=CN=CC4=C(C=C3)[N+](=O)[O-]

Isomeric SMILES

CC1=C(C=CC=C1Cl)NC(=O)[C@H](C)[NH+]2CCN(CC2)C3=C4C=CN=CC4=C(C=C3)[N+](=O)[O-]

InChI

InChI=1S/C23H24ClN5O3/c1-15-19(24)4-3-5-20(15)26-23(30)16(2)27-10-12-28(13-11-27)21-6-7-22(29(31)32)18-14-25-9-8-17(18)21/h3-9,14,16H,10-13H2,1-2H3,(H,26,30)/p+1/t16-/m0/s1