(E)-3-[(2S)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)prop-2-en-1-one

Systemtic Name: (E)-3-[(2S)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)prop-2-en-1-one Openeye Name: (E)-3-[(2S)-5-methoxy-2-methyl-2,3-dihydrobenzofuran-6-yl]-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)prop-2-en-1-one CAS Name: (E)-3-[(2S)-5-methoxy-2-methyl-2,3-dihydrobenzofuran-6-yl]-1-[4-(2-pyridin-1-iumyl)-1-piperazinyl]-2-propen-1-one IUPAC Name: (E)-3-[(2S)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)prop-2-en-1-one Traditional Name: (E)-3-[(2S)-5-methoxy-2-methyl-coumaran-6-yl]-1-(4-pyridin-1-ium-2-ylpiperazino)prop-2-en-1-one Formula: C22H26N3O3+ MolecularWeight: 380.46014

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Descriptors Computed from Structure

Canonical SMILES:

CC1CC2=C(O1)C=C(C(=C2)OC)C=CC(=O)N3CCN(CC3)C4=CC=CC=[NH+]4

Isomeric SMILES

C[C@H]1CC2=C(O1)C=C(C(=C2)OC)/C=C/C(=O)N3CCN(CC3)C4=CC=CC=[NH+]4

InChI

InChI=1S/C22H25N3O3/c1-16-13-18-15-19(27-2)17(14-20(18)28-16)6-7-22(26)25-11-9-24(10-12-25)21-5-3-4-8-23-21/h3-8,14-16H,9-13H2,1-2H3/p+1/b7-6+/t16-/m0/s1