(E)-3-(6-nitro-1,3-benzodioxol-5-yl)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one

Systemtic Name: (E)-3-(6-nitro-1,3-benzodioxol-5-yl)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one Openeye Name: (E)-3-(6-nitro-1,3-benzodioxol-5-yl)-1-[4-(4-pyridylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one CAS Name: (E)-3-(6-nitro-1,3-benzodioxol-5-yl)-1-[4-(pyridin-4-ylmethyl)-1-piperazin-4-iumyl]-2-propen-1-one IUPAC Name: (E)-3-(6-nitro-1,3-benzodioxol-5-yl)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one Traditional Name: (E)-3-(6-nitro-1,3-benzodioxol-5-yl)-1-[4-(4-pyridylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one Formula: C20H21N4O5+ MolecularWeight: 397.40454

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC=NC=C2)C(=O)C=CC3=CC4=C(C=C3[N+](=O)[O-])OCO4

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC=NC=C2)C(=O)/C=C/C3=CC4=C(C=C3[N+](=O)[O-])OCO4

InChI

InChI=1S/C20H20N4O5/c25-20(23-9-7-22(8-10-23)13-15-3-5-21-6-4-15)2-1-16-11-18-19(29-14-28-18)12-17(16)24(26)27/h1-6,11-12H,7-10,13-14H2/p+1/b2-1+