ethyl 4-[[5-nitro-2-(2-pyrrolidin-1-ium-1-ylethanoylamino)phenyl]carbonylamino]benzoate

Systemtic Name: ethyl 4-[[5-nitro-2-(2-pyrrolidin-1-ium-1-ylethanoylamino)phenyl]carbonylamino]benzoate Openeye Name: ethyl 4-[[5-nitro-2-[(2-pyrrolidin-1-ium-1-ylacetyl)amino]benzoyl]amino]benzoate CAS Name: 4-[[[5-nitro-2-[[1-oxo-2-(1-pyrrolidin-1-iumyl)ethyl]amino]phenyl]-oxomethyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 4-[[5-nitro-2-[(2-pyrrolidin-1-ium-1-ylacetyl)amino]benzoyl]amino]benzoate Traditional Name: 4-[[5-nitro-2-[(2-pyrrolidin-1-ium-1-ylacetyl)amino]benzoyl]amino]benzoic acid ethyl ester Formula: C22H25N4O6+ MolecularWeight: 441.4571

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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+]3CCCC3

Isomeric SMILES

CCOC(=O)C1=CC=C(C=C1)NC(=O)C2=C(C=CC(=C2)[N+](=O)[O-])NC(=O)C[NH+]3CCCC3

InChI

InChI=1S/C22H24N4O6/c1-2-32-22(29)15-5-7-16(8-6-15)23-21(28)18-13-17(26(30)31)9-10-19(18)24-20(27)14-25-11-3-4-12-25/h5-10,13H,2-4,11-12,14H2,1H3,(H,23,28)(H,24,27)/p+1