4-[[4-(2,5-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-2-methoxy-6-nitro-phenolate

Systemtic Name: 4-[[4-(2,5-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-2-methoxy-6-nitro-phenolate Openeye Name: 4-[[4-(2,5-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-2-methoxy-6-nitro-phenolate CAS Name: 4-[[4-(2,5-dimethylphenyl)-1-piperazin-1-iumyl]methyl]-2-methoxy-6-nitrophenolate IUPAC Name: 4-[[4-(2,5-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-2-methoxy-6-nitrophenolate Traditional Name: 4-[[4-(2,5-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-2-methoxy-6-nitro-phenolate Formula: C20H25N3O4 MolecularWeight: 371.4302

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)C)N2CC[NH+](CC2)CC3=CC(=C(C(=C3)OC)[O-])[N+](=O)[O-]

Isomeric SMILES

CC1=CC(=C(C=C1)C)N2CC[NH+](CC2)CC3=CC(=C(C(=C3)OC)[O-])[N+](=O)[O-]

InChI

InChI=1S/C20H25N3O4/c1-14-4-5-15(2)17(10-14)22-8-6-21(7-9-22)13-16-11-18(23(25)26)20(24)19(12-16)27-3/h4-5,10-12,24H,6-9,13H2,1-3H3