(2Z)-7-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-2-[(4-nitrophenyl)methylidene]-6-oxidanyl-1-benzofuran-3-one

Systemtic Name: (2Z)-7-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-2-[(4-nitrophenyl)methylidene]-6-oxidanyl-1-benzofuran-3-one Openeye Name: (2Z)-6-hydroxy-7-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-2-[(4-nitrophenyl)methylene]benzofuran-3-one CAS Name: (2Z)-6-hydroxy-7-[[(3S)-3-methyl-1-piperidin-1-iumyl]methyl]-2-[(4-nitrophenyl)methylidene]-3-benzofuranone IUPAC Name: (2Z)-6-hydroxy-7-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-2-[(4-nitrophenyl)methylidene]-1-benzofuran-3-one Traditional Name: (2Z)-6-hydroxy-7-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-2-(4-nitrobenzylidene)coumaran-3-one Formula: C22H23N2O5+ MolecularWeight: 395.42842

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCC[NH+](C1)CC2=C(C=CC3=C2OC(=CC4=CC=C(C=C4)[N+](=O)[O-])C3=O)O

Isomeric SMILES

C[C@H]1CCC[NH+](C1)CC2=C(C=CC3=C2O/C(=C\C4=CC=C(C=C4)[N+](=O)[O-])/C3=O)O

InChI

InChI=1S/C22H22N2O5/c1-14-3-2-10-23(12-14)13-18-19(25)9-8-17-21(26)20(29-22(17)18)11-15-4-6-16(7-5-15)24(27)28/h4-9,11,14,25H,2-3,10,12-13H2,1H3/p+1/b20-11-/t14-/m0/s1