2-methoxy-4-[(4-methyl-1,4-diazepan-1-ium-1-yl)methyl]-6-nitro-phenolate

Systemtic Name: 2-methoxy-4-[(4-methyl-1,4-diazepan-1-ium-1-yl)methyl]-6-nitro-phenolate Openeye Name: 2-methoxy-4-[(4-methyl-1,4-diazepan-1-ium-1-yl)methyl]-6-nitro-phenolate CAS Name: 2-methoxy-4-[(4-methyl-1,4-diazepan-1-ium-1-yl)methyl]-6-nitrophenolate IUPAC Name: 2-methoxy-4-[(4-methyl-1,4-diazepan-1-ium-1-yl)methyl]-6-nitrophenolate Traditional Name: 2-methoxy-4-[(4-methyl-1,4-diazepan-1-ium-1-yl)methyl]-6-nitro-phenolate Formula: C14H21N3O4 MolecularWeight: 295.33424

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN1CCC[NH+](CC1)CC2=CC(=C(C(=C2)OC)[O-])[N+](=O)[O-]

Isomeric SMILES

CN1CCC[NH+](CC1)CC2=CC(=C(C(=C2)OC)[O-])[N+](=O)[O-]

InChI

InChI=1S/C14H21N3O4/c1-15-4-3-5-16(7-6-15)10-11-8-12(17(19)20)14(18)13(9-11)21-2/h8-9,18H,3-7,10H2,1-2H3