ethyl (2S)-4-[5-(4-ethylpiperazin-4-ium-1-yl)-4-fluoranyl-2-nitro-phenyl]-2-methyl-piperazine-1-carboxylate

Systemtic Name: ethyl (2S)-4-[5-(4-ethylpiperazin-4-ium-1-yl)-4-fluoranyl-2-nitro-phenyl]-2-methyl-piperazine-1-carboxylate Openeye Name: ethyl (2S)-4-[5-(4-ethylpiperazin-4-ium-1-yl)-4-fluoro-2-nitro-phenyl]-2-methyl-piperazine-1-carboxylate CAS Name: (2S)-4-[5-(4-ethyl-1-piperazin-4-iumyl)-4-fluoro-2-nitrophenyl]-2-methyl-1-piperazinecarboxylic acid ethyl ester IUPAC Name: ethyl (2S)-4-[5-(4-ethylpiperazin-4-ium-1-yl)-4-fluoro-2-nitrophenyl]-2-methylpiperazine-1-carboxylate Traditional Name: (2S)-4-[5-(4-ethylpiperazin-4-ium-1-yl)-4-fluoro-2-nitro-phenyl]-2-methyl-piperazine-1-carboxylic acid ethyl ester Formula: C20H31FN5O4+ MolecularWeight: 424.489643

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Descriptors Computed from Structure

Canonical SMILES:

CC[NH+]1CCN(CC1)C2=C(C=C(C(=C2)N3CCN(C(C3)C)C(=O)OCC)[N+](=O)[O-])F

Isomeric SMILES

CC[NH+]1CCN(CC1)C2=C(C=C(C(=C2)N3CCN([C@H](C3)C)C(=O)OCC)[N+](=O)[O-])F

InChI

InChI=1S/C20H30FN5O4/c1-4-22-6-8-23(9-7-22)17-13-18(19(26(28)29)12-16(17)21)24-10-11-25(15(3)14-24)20(27)30-5-2/h12-13,15H,4-11,14H2,1-3H3/p+1/t15-/m0/s1