(E)-1-[4-(2-morpholin-4-yl-2-oxidanylidene-ethyl)piperazin-4-ium-1-yl]-4-(2,3,4-trimethoxyphenyl)but-3-en-1-one; (Z)-4-oxidanyl-4-oxidanylidene-but-2-enoate

Systemtic Name: (E)-1-[4-(2-morpholin-4-yl-2-oxidanylidene-ethyl)piperazin-4-ium-1-yl]-4-(2,3,4-trimethoxyphenyl)but-3-en-1-one; (Z)-4-oxidanyl-4-oxidanylidene-but-2-enoate Openeye Name: (Z)-4-hydroxy-4-oxo-but-2-enoate; (E)-1-[4-(2-morpholino-2-oxo-ethyl)piperazin-4-ium-1-yl]-4-(2,3,4-trimethoxyphenyl)but-3-en-1-one CAS Name: (Z)-4-hydroxy-4-oxo-2-butenoate; (E)-1-[4-[2-(4-morpholinyl)-2-oxoethyl]-1-piperazin-4-iumyl]-4-(2,3,4-trimethoxyphenyl)-3-buten-1-one IUPAC Name: (Z)-4-hydroxy-4-oxobut-2-enoate; (E)-1-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-4-ium-1-yl]-4-(2,3,4-trimethoxyphenyl)but-3-en-1-one Traditional Name: (Z)-4-hydroxy-4-keto-but-2-enoate; (E)-1-[4-(2-keto-2-morpholino-ethyl)piperazin-4-ium-1-yl]-4-(2,3,4-trimethoxyphenyl)but-3-en-1-one Formula: C27H37N3O10 MolecularWeight: 563.59678

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C(=C(C=C1)C=CCC(=O)N2CC[NH+](CC2)CC(=O)N3CCOCC3)OC)OC.C(=CC(=O)[O-])C(=O)O

Isomeric SMILES

COC1=C(C(=C(C=C1)/C=C/CC(=O)N2CC[NH+](CC2)CC(=O)N3CCOCC3)OC)OC.C(=C\C(=O)[O-])\C(=O)O

InChI

InChI=1S/C23H33N3O6.C4H4O4/c1-29-19-8-7-18(22(30-2)23(19)31-3)5-4-6-20(27)25-11-9-24(10-12-25)17-21(28)26-13-15-32-16-14-26;5-3(6)1-2-4(7)8/h4-5,7-8H,6,9-17H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b5-4+;2-1-