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

Systemtic Name: 6-(hydroxymethyl)-3-oxidanyl-2-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]pyran-4-one Openeye Name: 3-hydroxy-6-(hydroxymethyl)-2-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]pyran-4-one CAS Name: 3-hydroxy-6-(hydroxymethyl)-2-[[4-(2-pyridin-1-iumyl)-1-piperazin-1-iumyl]methyl]-4-pyranone IUPAC Name: 3-hydroxy-6-(hydroxymethyl)-2-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]pyran-4-one Traditional Name: 3-hydroxy-6-methylol-2-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]pyran-4-one Formula: C16H21N3O4+2 MolecularWeight: 319.35564

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=C(C(=O)C=C(O2)CO)O)C3=CC=CC=[NH+]3

Isomeric SMILES

C1CN(CC[NH+]1CC2=C(C(=O)C=C(O2)CO)O)C3=CC=CC=[NH+]3

InChI

InChI=1S/C16H19N3O4/c20-11-12-9-13(21)16(22)14(23-12)10-18-5-7-19(8-6-18)15-3-1-2-4-17-15/h1-4,9,20,22H,5-8,10-11H2/p+2