(E)-3-(6-nitro-4H-1,3-benzodioxin-8-yl)-1-[4-(phenylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one

Systemtic Name: (E)-3-(6-nitro-4H-1,3-benzodioxin-8-yl)-1-[4-(phenylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one Openeye Name: (E)-1-(4-benzylpiperazin-4-ium-1-yl)-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-en-1-one CAS Name: (E)-3-(6-nitro-4H-1,3-benzodioxin-8-yl)-1-[4-(phenylmethyl)-1-piperazin-4-iumyl]-2-propen-1-one IUPAC Name: (E)-1-(4-benzylpiperazin-4-ium-1-yl)-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-en-1-one Traditional Name: (E)-1-(4-benzylpiperazin-4-ium-1-yl)-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-en-1-one Formula: C22H24N3O5+ MolecularWeight: 410.44306

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC=CC=C2)C(=O)C=CC3=CC(=CC4=C3OCOC4)[N+](=O)[O-]

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC=CC=C2)C(=O)/C=C/C3=CC(=CC4=C3OCOC4)[N+](=O)[O-]

InChI

InChI=1S/C22H23N3O5/c26-21(24-10-8-23(9-11-24)14-17-4-2-1-3-5-17)7-6-18-12-20(25(27)28)13-19-15-29-16-30-22(18)19/h1-7,12-13H,8-11,14-16H2/p+1/b7-6+