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

Systemtic Name: (E)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3-(3-nitrophenyl)prop-2-enenitrile Openeye Name: (E)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3-(3-nitrophenyl)prop-2-enenitrile CAS Name: (E)-3-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-3-(3-nitrophenyl)-2-propenenitrile IUPAC Name: (E)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3-(3-nitrophenyl)prop-2-enenitrile Traditional Name: (E)-3-(3-nitrophenyl)-3-(4-piperonylpiperazin-4-ium-1-yl)acrylonitrile Formula: C21H21N4O4+ MolecularWeight: 393.41584

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H20N4O4/c22-7-6-19(17-2-1-3-18(13-17)25(26)27)24-10-8-23(9-11-24)14-16-4-5-20-21(12-16)29-15-28-20/h1-6,12-13H,8-11,14-15H2/p+1/b19-6+