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

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

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NCC1=CC=CC=C1)[NH+]2CCN(CC2)C3=C4C=CN=CC4=C(C=C3)[N+](=O)[O-]

Isomeric SMILES

C[C@H](C(=O)NCC1=CC=CC=C1)[NH+]2CCN(CC2)C3=C4C=CN=CC4=C(C=C3)[N+](=O)[O-]

InChI

InChI=1S/C23H25N5O3/c1-17(23(29)25-15-18-5-3-2-4-6-18)26-11-13-27(14-12-26)21-7-8-22(28(30)31)20-16-24-10-9-19(20)21/h2-10,16-17H,11-15H2,1H3,(H,25,29)/p+1/t17-/m1/s1