methyl 3-[(2-chloranyl-5-nitro-phenyl)carbonylamino]-4-(4-ethylpiperazin-4-ium-1-yl)benzoate

Systemtic Name: methyl 3-[(2-chloranyl-5-nitro-phenyl)carbonylamino]-4-(4-ethylpiperazin-4-ium-1-yl)benzoate Openeye Name: methyl 3-[(2-chloro-5-nitro-benzoyl)amino]-4-(4-ethylpiperazin-4-ium-1-yl)benzoate CAS Name: 3-[[(2-chloro-5-nitrophenyl)-oxomethyl]amino]-4-(4-ethyl-1-piperazin-4-iumyl)benzoic acid methyl ester IUPAC Name: methyl 3-[(2-chloro-5-nitrobenzoyl)amino]-4-(4-ethylpiperazin-4-ium-1-yl)benzoate Traditional Name: 3-[(2-chloro-5-nitro-benzoyl)amino]-4-(4-ethylpiperazin-4-ium-1-yl)benzoic acid methyl ester Formula: C21H24ClN4O5+ MolecularWeight: 447.89206

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Descriptors Computed from Structure

Canonical SMILES:

CC[NH+]1CCN(CC1)C2=C(C=C(C=C2)C(=O)OC)NC(=O)C3=C(C=CC(=C3)[N+](=O)[O-])Cl

Isomeric SMILES

CC[NH+]1CCN(CC1)C2=C(C=C(C=C2)C(=O)OC)NC(=O)C3=C(C=CC(=C3)[N+](=O)[O-])Cl

InChI

InChI=1S/C21H23ClN4O5/c1-3-24-8-10-25(11-9-24)19-7-4-14(21(28)31-2)12-18(19)23-20(27)16-13-15(26(29)30)5-6-17(16)22/h4-7,12-13H,3,8-11H2,1-2H3,(H,23,27)/p+1