4-[(1R)-2-azaniumyl-1-(azepan-1-ium-1-yl)ethyl]-2-methoxy-6-nitro-phenolate

Systemtic Name: 4-[(1R)-2-azaniumyl-1-(azepan-1-ium-1-yl)ethyl]-2-methoxy-6-nitro-phenolate Openeye Name: 4-[(1R)-2-azaniumyl-1-(azepan-1-ium-1-yl)ethyl]-2-methoxy-6-nitro-phenolate CAS Name: 4-[(1R)-2-ammonio-1-(1-azepan-1-iumyl)ethyl]-2-methoxy-6-nitrophenolate IUPAC Name: 4-[(1R)-2-azaniumyl-1-(azepan-1-ium-1-yl)ethyl]-2-methoxy-6-nitrophenolate Traditional Name: 4-[(1R)-2-ammonio-1-(azepan-1-ium-1-yl)ethyl]-2-methoxy-6-nitro-phenolate Formula: C15H24N3O4+ MolecularWeight: 310.36876

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=CC(=C1[O-])[N+](=O)[O-])C(C[NH3+])[NH+]2CCCCCC2

Isomeric SMILES

COC1=CC(=CC(=C1[O-])[N+](=O)[O-])[C@H](C[NH3+])[NH+]2CCCCCC2

InChI

InChI=1S/C15H23N3O4/c1-22-14-9-11(8-12(15(14)19)18(20)21)13(10-16)17-6-4-2-3-5-7-17/h8-9,13,19H,2-7,10,16H2,1H3/p+1/t13-/m0/s1