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

Systemtic Name: (2S)-N-[(4-methylphenyl)methyl]-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-(p-tolylmethyl)propanamide CAS Name: (2S)-N-[(4-methylphenyl)methyl]-2-[4-(8-nitro-5-isoquinolinyl)-1-piperazin-1-iumyl]propanamide IUPAC Name: (2S)-N-[(4-methylphenyl)methyl]-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-ium-1-yl]propanamide Traditional Name: (2S)-N-(4-methylbenzyl)-2-[4-(8-nitro-5-isoquinolyl)piperazin-1-ium-1-yl]propionamide Formula: C24H28N5O3+ MolecularWeight: 434.51082

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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