6-(hydroxymethyl)-2-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]-3-oxidanyl-pyran-4-one

Systemtic Name: 6-(hydroxymethyl)-2-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]-3-oxidanyl-pyran-4-one Openeye Name: 3-hydroxy-6-(hydroxymethyl)-2-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]pyran-4-one CAS Name: 3-hydroxy-6-(hydroxymethyl)-2-[[4-(4-nitrophenyl)-1-piperazin-1-iumyl]methyl]-4-pyranone IUPAC Name: 3-hydroxy-6-(hydroxymethyl)-2-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]pyran-4-one Traditional Name: 3-hydroxy-6-methylol-2-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]pyran-4-one Formula: C17H20N3O6+ MolecularWeight: 362.3572

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=C(C(=O)C=C(O2)CO)O)C3=CC=C(C=C3)[N+](=O)[O-]

Isomeric SMILES

C1CN(CC[NH+]1CC2=C(C(=O)C=C(O2)CO)O)C3=CC=C(C=C3)[N+](=O)[O-]

InChI

InChI=1S/C17H19N3O6/c21-11-14-9-15(22)17(23)16(26-14)10-18-5-7-19(8-6-18)12-1-3-13(4-2-12)20(24)25/h1-4,9,21,23H,5-8,10-11H2/p+1