N-ethyl-N-[(3-fluorophenyl)methyl]-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-ium-1-yl]ethanamide

Systemtic Name: N-ethyl-N-[(3-fluorophenyl)methyl]-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-ium-1-yl]ethanamide Openeye Name: N-ethyl-N-[(3-fluorophenyl)methyl]-2-[4-(8-nitro-5-isoquinolyl)piperazin-1-ium-1-yl]acetamide CAS Name: N-ethyl-N-[(3-fluorophenyl)methyl]-2-[4-(8-nitro-5-isoquinolinyl)-1-piperazin-1-iumyl]acetamide IUPAC Name: N-ethyl-N-[(3-fluorophenyl)methyl]-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-ium-1-yl]acetamide Traditional Name: N-ethyl-N-(3-fluorobenzyl)-2-[4-(8-nitro-5-isoquinolyl)piperazin-1-ium-1-yl]acetamide Formula: C24H27FN5O3+ MolecularWeight: 452.501283

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C24H26FN5O3/c1-2-28(16-18-4-3-5-19(25)14-18)24(31)17-27-10-12-29(13-11-27)22-6-7-23(30(32)33)21-15-26-9-8-20(21)22/h3-9,14-15H,2,10-13,16-17H2,1H3/p+1