(E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one

Systemtic Name: (E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one Openeye Name: (E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one CAS Name: (E)-1-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-3-(3-nitrophenyl)-2-propen-1-one IUPAC Name: (E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one Traditional Name: (E)-3-(3-nitrophenyl)-1-(4-piperonylpiperazin-4-ium-1-yl)prop-2-en-1-one Formula: C21H22N3O5+ MolecularWeight: 396.41648

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C(=O)C=CC4=CC(=CC=C4)[N+](=O)[O-]

Isomeric SMILES

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

InChI

InChI=1S/C21H21N3O5/c25-21(7-5-16-2-1-3-18(12-16)24(26)27)23-10-8-22(9-11-23)14-17-4-6-19-20(13-17)29-15-28-19/h1-7,12-13H,8-11,14-15H2/p+1/b7-5+