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

Systemtic Name: N-[(1S)-1-(2-methylphenyl)ethyl]-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-ium-1-yl]ethanamide Openeye Name: 2-[4-(8-nitro-5-isoquinolyl)piperazin-1-ium-1-yl]-N-[(1S)-1-(o-tolyl)ethyl]acetamide CAS Name: N-[(1S)-1-(2-methylphenyl)ethyl]-2-[4-(8-nitro-5-isoquinolinyl)-1-piperazin-1-iumyl]acetamide IUPAC Name: N-[(1S)-1-(2-methylphenyl)ethyl]-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-ium-1-yl]acetamide Traditional Name: 2-[4-(8-nitro-5-isoquinolyl)piperazin-1-ium-1-yl]-N-[(1S)-1-(o-tolyl)ethyl]acetamide Formula: C24H28N5O3+ MolecularWeight: 434.51082

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1C(C)NC(=O)C[NH+]2CCN(CC2)C3=C4C=CN=CC4=C(C=C3)[N+](=O)[O-]

Isomeric SMILES

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

InChI

InChI=1S/C24H27N5O3/c1-17-5-3-4-6-19(17)18(2)26-24(30)16-27-11-13-28(14-12-27)22-7-8-23(29(31)32)21-15-25-10-9-20(21)22/h3-10,15,18H,11-14,16H2,1-2H3,(H,26,30)/p+1/t18-/m0/s1