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

Systemtic Name: (E)-3-(6-nitro-1,3-benzodioxol-5-yl)-1-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one Openeye Name: (E)-3-(6-nitro-1,3-benzodioxol-5-yl)-1-[4-(2-thienylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one CAS Name: (E)-3-(6-nitro-1,3-benzodioxol-5-yl)-1-[4-(thiophen-2-ylmethyl)-1-piperazin-4-iumyl]-2-propen-1-one IUPAC Name: (E)-3-(6-nitro-1,3-benzodioxol-5-yl)-1-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one Traditional Name: (E)-3-(6-nitro-1,3-benzodioxol-5-yl)-1-[4-(2-thenyl)piperazin-4-ium-1-yl]prop-2-en-1-one Formula: C19H20N3O5S+ MolecularWeight: 402.4442

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC=CS2)C(=O)C=CC3=CC4=C(C=C3[N+](=O)[O-])OCO4

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC=CS2)C(=O)/C=C/C3=CC4=C(C=C3[N+](=O)[O-])OCO4

InChI

InChI=1S/C19H19N3O5S/c23-19(21-7-5-20(6-8-21)12-15-2-1-9-28-15)4-3-14-10-17-18(27-13-26-17)11-16(14)22(24)25/h1-4,9-11H,5-8,12-13H2/p+1/b4-3+