ethyl 4-[[2-[2-(azepan-1-ium-1-yl)ethanoylamino]-5-nitro-phenyl]carbonylamino]benzoate

Systemtic Name: ethyl 4-[[2-[2-(azepan-1-ium-1-yl)ethanoylamino]-5-nitro-phenyl]carbonylamino]benzoate Openeye Name: ethyl 4-[[2-[[2-(azepan-1-ium-1-yl)acetyl]amino]-5-nitro-benzoyl]amino]benzoate CAS Name: 4-[[[2-[[2-(1-azepan-1-iumyl)-1-oxoethyl]amino]-5-nitrophenyl]-oxomethyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 4-[[2-[[2-(azepan-1-ium-1-yl)acetyl]amino]-5-nitrobenzoyl]amino]benzoate Traditional Name: 4-[[2-[[2-(azepan-1-ium-1-yl)acetyl]amino]-5-nitro-benzoyl]amino]benzoic acid ethyl ester Formula: C24H29N4O6+ MolecularWeight: 469.51026

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=C(C=C1)NC(=O)C2=C(C=CC(=C2)[N+](=O)[O-])NC(=O)C[NH+]3CCCCCC3

Isomeric SMILES

CCOC(=O)C1=CC=C(C=C1)NC(=O)C2=C(C=CC(=C2)[N+](=O)[O-])NC(=O)C[NH+]3CCCCCC3

InChI

InChI=1S/C24H28N4O6/c1-2-34-24(31)17-7-9-18(10-8-17)25-23(30)20-15-19(28(32)33)11-12-21(20)26-22(29)16-27-13-5-3-4-6-14-27/h7-12,15H,2-6,13-14,16H2,1H3,(H,25,30)(H,26,29)/p+1