methyl 3-nitro-5-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]carbonyl-benzoate

Systemtic Name: methyl 3-nitro-5-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]carbonyl-benzoate Openeye Name: methyl 3-[4-[(E)-cinnamyl]piperazin-4-ium-1-carbonyl]-5-nitro-benzoate CAS Name: 3-nitro-5-[oxo-[4-[(E)-3-phenylprop-2-enyl]-1-piperazin-4-iumyl]methyl]benzoic acid methyl ester IUPAC Name: methyl 3-nitro-5-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbonyl]benzoate Traditional Name: 3-[4-[(E)-cinnamyl]piperazin-4-ium-1-carbonyl]-5-nitro-benzoic acid methyl ester Formula: C22H24N3O5+ MolecularWeight: 410.44306

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

COC(=O)C1=CC(=CC(=C1)C(=O)N2CC[NH+](CC2)C/C=C/C3=CC=CC=C3)[N+](=O)[O-]

InChI

InChI=1S/C22H23N3O5/c1-30-22(27)19-14-18(15-20(16-19)25(28)29)21(26)24-12-10-23(11-13-24)9-5-8-17-6-3-2-4-7-17/h2-8,14-16H,9-13H2,1H3/p+1/b8-5+