2-methoxy-6-nitro-4-[[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methyl]phenolate

Systemtic Name: 2-methoxy-6-nitro-4-[[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methyl]phenolate Openeye Name: 4-[[4-[(E)-cinnamyl]piperazin-4-ium-1-yl]methyl]-2-methoxy-6-nitro-phenolate CAS Name: 2-methoxy-6-nitro-4-[[4-[(E)-3-phenylprop-2-enyl]-1-piperazin-4-iumyl]methyl]phenolate IUPAC Name: 2-methoxy-6-nitro-4-[[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methyl]phenolate Traditional Name: 4-[[4-[(E)-cinnamyl]piperazin-4-ium-1-yl]methyl]-2-methoxy-6-nitro-phenolate Formula: C21H25N3O4 MolecularWeight: 383.4409

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=CC(=C1[O-])[N+](=O)[O-])CN2CC[NH+](CC2)CC=CC3=CC=CC=C3

Isomeric SMILES

COC1=CC(=CC(=C1[O-])[N+](=O)[O-])CN2CC[NH+](CC2)C/C=C/C3=CC=CC=C3

InChI

InChI=1S/C21H25N3O4/c1-28-20-15-18(14-19(21(20)25)24(26)27)16-23-12-10-22(11-13-23)9-5-8-17-6-3-2-4-7-17/h2-8,14-15,25H,9-13,16H2,1H3/b8-5+