(E)-3-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]sulfonyl-4-methoxy-phenyl]prop-2-enoate

Systemtic Name: (E)-3-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]sulfonyl-4-methoxy-phenyl]prop-2-enoate Openeye Name: (E)-3-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]sulfonyl-4-methoxy-phenyl]prop-2-enoate CAS Name: (E)-3-[3-[[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]sulfonyl]-4-methoxyphenyl]-2-propenoate IUPAC Name: (E)-3-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]sulfonyl-4-methoxyphenyl]prop-2-enoate Traditional Name: (E)-3-[4-methoxy-3-(4-piperonylpiperazin-4-ium-1-yl)sulfonyl-phenyl]acrylate Formula: C22H24N2O7S MolecularWeight: 460.50016

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C=CC(=O)[O-])S(=O)(=O)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCO4

Isomeric SMILES

COC1=C(C=C(C=C1)/C=C/C(=O)[O-])S(=O)(=O)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C22H24N2O7S/c1-29-19-6-2-16(4-7-22(25)26)13-21(19)32(27,28)24-10-8-23(9-11-24)14-17-3-5-18-20(12-17)31-15-30-18/h2-7,12-13H,8-11,14-15H2,1H3,(H,25,26)/b7-4+