4-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-3,5-dinitro-benzoate

Systemtic Name: 4-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-3,5-dinitro-benzoate Openeye Name: 4-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-3,5-dinitro-benzoate CAS Name: 4-[4-(2-hydroxyethyl)-1-piperazin-4-iumyl]-3,5-dinitrobenzoate IUPAC Name: 4-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-3,5-dinitrobenzoate Traditional Name: 4-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-3,5-dinitro-benzoate Formula: C13H16N4O7 MolecularWeight: 340.28874

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CCO)C2=C(C=C(C=C2[N+](=O)[O-])C(=O)[O-])[N+](=O)[O-]

Isomeric SMILES

C1CN(CC[NH+]1CCO)C2=C(C=C(C=C2[N+](=O)[O-])C(=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C13H16N4O7/c18-6-5-14-1-3-15(4-2-14)12-10(16(21)22)7-9(13(19)20)8-11(12)17(23)24/h7-8,18H,1-6H2,(H,19,20)