5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-nitro-benzoate

Systemtic Name: 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-nitro-benzoate Openeye Name: 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-nitro-benzoate CAS Name: 5-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-2-nitrobenzoate IUPAC Name: 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-nitrobenzoate Traditional Name: 2-nitro-5-(4-piperonylpiperazin-4-ium-1-yl)benzoate Formula: C19H19N3O6 MolecularWeight: 385.37066

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C4=CC(=C(C=C4)[N+](=O)[O-])C(=O)[O-]

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C4=CC(=C(C=C4)[N+](=O)[O-])C(=O)[O-]

InChI

InChI=1S/C19H19N3O6/c23-19(24)15-10-14(2-3-16(15)22(25)26)21-7-5-20(6-8-21)11-13-1-4-17-18(9-13)28-12-27-17/h1-4,9-10H,5-8,11-12H2,(H,23,24)