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

Systemtic Name: (E)-3-(6-nitro-1,3-benzodioxol-5-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-1,3-benzodioxol-5-yl)prop-2-en-1-one CAS Name: (E)-3-(6-nitro-1,3-benzodioxol-5-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-1,3-benzodioxol-5-yl)prop-2-en-1-one Traditional Name: (E)-1-(4-benzylpiperazin-4-ium-1-yl)-3-(6-nitro-1,3-benzodioxol-5-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=CC=CC=C2)C(=O)C=CC3=CC4=C(C=C3[N+](=O)[O-])OCO4

Isomeric SMILES

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

InChI

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