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

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

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=CC=C(C=C1)NC(=O)C(C)[NH+]2CCN(CC2)C3=C4C=CN=CC4=C(C=C3)[N+](=O)[O-]

Isomeric SMILES

CCOC1=CC=C(C=C1)NC(=O)[C@H](C)[NH+]2CCN(CC2)C3=C4C=CN=CC4=C(C=C3)[N+](=O)[O-]

InChI

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