4-methoxy-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]sulfonyl-benzoate

Systemtic Name: 4-methoxy-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]sulfonyl-benzoate Openeye Name: 3-[4-[(E)-cinnamyl]piperazin-4-ium-1-yl]sulfonyl-4-methoxy-benzoate CAS Name: 4-methoxy-3-[[4-[(E)-3-phenylprop-2-enyl]-1-piperazin-4-iumyl]sulfonyl]benzoate IUPAC Name: 4-methoxy-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]sulfonylbenzoate Traditional Name: 3-[4-[(E)-cinnamyl]piperazin-4-ium-1-yl]sulfonyl-4-methoxy-benzoate Formula: C21H24N2O5S MolecularWeight: 416.49066

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C(=O)[O-])S(=O)(=O)N2CC[NH+](CC2)CC=CC3=CC=CC=C3

Isomeric SMILES

COC1=C(C=C(C=C1)C(=O)[O-])S(=O)(=O)N2CC[NH+](CC2)C/C=C/C3=CC=CC=C3

InChI

InChI=1S/C21H24N2O5S/c1-28-19-10-9-18(21(24)25)16-20(19)29(26,27)23-14-12-22(13-15-23)11-5-8-17-6-3-2-4-7-17/h2-10,16H,11-15H2,1H3,(H,24,25)/b8-5+