4-(azepan-1-ium-1-ylmethyl)-2-methoxy-6-nitro-phenolate

Systemtic Name: 4-(azepan-1-ium-1-ylmethyl)-2-methoxy-6-nitro-phenolate Openeye Name: 4-(azepan-1-ium-1-ylmethyl)-2-methoxy-6-nitro-phenolate CAS Name: 4-(1-azepan-1-iumylmethyl)-2-methoxy-6-nitrophenolate IUPAC Name: 4-(azepan-1-ium-1-ylmethyl)-2-methoxy-6-nitrophenolate Traditional Name: 4-(azepan-1-ium-1-ylmethyl)-2-methoxy-6-nitro-phenolate Formula: C14H20N2O4 MolecularWeight: 280.3196

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=CC(=C1[O-])[N+](=O)[O-])C[NH+]2CCCCCC2

Isomeric SMILES

COC1=CC(=CC(=C1[O-])[N+](=O)[O-])C[NH+]2CCCCCC2

InChI

InChI=1S/C14H20N2O4/c1-20-13-9-11(8-12(14(13)17)16(18)19)10-15-6-4-2-3-5-7-15/h8-9,17H,2-7,10H2,1H3