4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]methyl]-2-methoxy-6-nitro-phenolate

Systemtic Name: 4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]methyl]-2-methoxy-6-nitro-phenolate Openeye Name: 4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]methyl]-2-methoxy-6-nitro-phenolate CAS Name: 4-[[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-1-iumyl]methyl]-2-methoxy-6-nitrophenolate IUPAC Name: 4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]methyl]-2-methoxy-6-nitrophenolate Traditional Name: 2-methoxy-6-nitro-4-[(4-piperonylpiperazin-1-ium-1-yl)methyl]phenolate Formula: C20H23N3O6 MolecularWeight: 401.41312

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=CC(=C1[O-])[N+](=O)[O-])C[NH+]2CCN(CC2)CC3=CC4=C(C=C3)OCO4

Isomeric SMILES

COC1=CC(=CC(=C1[O-])[N+](=O)[O-])C[NH+]2CCN(CC2)CC3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C20H23N3O6/c1-27-19-10-15(8-16(20(19)24)23(25)26)12-22-6-4-21(5-7-22)11-14-2-3-17-18(9-14)29-13-28-17/h2-3,8-10,24H,4-7,11-13H2,1H3