4-[[(3S)-3-(hydroxymethyl)piperidin-1-ium-1-yl]methyl]-2-methoxy-6-nitro-phenolate

Systemtic Name: 4-[[(3S)-3-(hydroxymethyl)piperidin-1-ium-1-yl]methyl]-2-methoxy-6-nitro-phenolate Openeye Name: 4-[[(3S)-3-(hydroxymethyl)piperidin-1-ium-1-yl]methyl]-2-methoxy-6-nitro-phenolate CAS Name: 4-[[(3S)-3-(hydroxymethyl)-1-piperidin-1-iumyl]methyl]-2-methoxy-6-nitrophenolate IUPAC Name: 4-[[(3S)-3-(hydroxymethyl)piperidin-1-ium-1-yl]methyl]-2-methoxy-6-nitrophenolate Traditional Name: 2-methoxy-4-[[(3S)-3-methylolpiperidin-1-ium-1-yl]methyl]-6-nitro-phenolate Formula: C14H20N2O5 MolecularWeight: 296.319

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=CC(=C1[O-])[N+](=O)[O-])C[NH+]2CCCC(C2)CO

Isomeric SMILES

COC1=CC(=CC(=C1[O-])[N+](=O)[O-])C[NH+]2CCC[C@@H](C2)CO

InChI

InChI=1S/C14H20N2O5/c1-21-13-6-11(5-12(14(13)18)16(19)20)8-15-4-2-3-10(7-15)9-17/h5-6,10,17-18H,2-4,7-9H2,1H3/t10-/m0/s1