1-ethyl-4-(phenylmethyl)piperazine; 3-nitro-4-[(3-oxidanyl-3-oxidanylidene-propanoyl)amino]benzoic acid

Systemtic Name: 1-ethyl-4-(phenylmethyl)piperazine; 3-nitro-4-[(3-oxidanyl-3-oxidanylidene-propanoyl)amino]benzoic acid Openeye Name: 1-benzyl-4-ethyl-piperazine; 4-[(3-hydroxy-3-oxo-propanoyl)amino]-3-nitro-benzoic acid CAS Name: 1-ethyl-4-(phenylmethyl)piperazine; 4-[(3-hydroxy-1,3-dioxopropyl)amino]-3-nitrobenzoic acid IUPAC Name: 1-benzyl-4-ethylpiperazine; 4-[(3-hydroxy-3-oxopropanoyl)amino]-3-nitrobenzoic acid Traditional Name: 1-benzyl-4-ethyl-piperazine; 4-[(3-hydroxy-3-keto-propanoyl)amino]-3-nitro-benzoic acid Formula: C23H28N4O7 MolecularWeight: 472.49102

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Descriptors Computed from Structure

Canonical SMILES:

CCN1CCN(CC1)CC2=CC=CC=C2.C1=CC(=C(C=C1C(=O)O)[N+](=O)[O-])NC(=O)CC(=O)O

Isomeric SMILES

CCN1CCN(CC1)CC2=CC=CC=C2.C1=CC(=C(C=C1C(=O)O)[N+](=O)[O-])NC(=O)CC(=O)O

InChI

InChI=1S/C13H20N2.C10H8N2O7/c1-2-14-8-10-15(11-9-14)12-13-6-4-3-5-7-13;13-8(4-9(14)15)11-6-2-1-5(10(16)17)3-7(6)12(18)19/h3-7H,2,8-12H2,1H3;1-3H,4H2,(H,11,13)(H,14,15)(H,16,17)