2-[3-azanylidene-2-[4-(cyanomethoxy)-3-propan-2-yl-phenyl]-6-ethoxy-1-ethyl-2-oxidanidyl-1H-isoindol-2-ium-5-yl]ethanoic acid

Systemtic Name: 2-[3-azanylidene-2-[4-(cyanomethoxy)-3-propan-2-yl-phenyl]-6-ethoxy-1-ethyl-2-oxidanidyl-1H-isoindol-2-ium-5-yl]ethanoic acid Openeye Name: 2-[2-[4-(cyanomethoxy)-3-isopropyl-phenyl]-6-ethoxy-1-ethyl-3-imino-2-oxido-isoindolin-2-ium-5-yl]acetic acid CAS Name: 2-[2-[4-(cyanomethoxy)-3-propan-2-ylphenyl]-6-ethoxy-1-ethyl-3-imino-2-oxido-1H-isoindol-2-ium-5-yl]acetic acid IUPAC Name: 2-[2-[4-(cyanomethoxy)-3-propan-2-ylphenyl]-6-ethoxy-1-ethyl-3-imino-2-oxido-1H-isoindol-2-ium-5-yl]acetic acid Traditional Name: 2-[2-[4-(cyanomethoxy)-3-isopropyl-phenyl]-6-ethoxy-1-ethyl-3-imino-2-oxido-isoindolin-2-ium-5-yl]acetic acid Formula: C25H29N3O5 MolecularWeight: 451.51486

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Descriptors Computed from Structure

Canonical SMILES:

CCC1C2=CC(=C(C=C2C(=N)[N+]1(C3=CC(=C(C=C3)OCC#N)C(C)C)[O-])CC(=O)O)OCC

Isomeric SMILES

CCC1C2=CC(=C(C=C2C(=N)[N+]1(C3=CC(=C(C=C3)OCC#N)C(C)C)[O-])CC(=O)O)OCC

InChI

InChI=1S/C25H29N3O5/c1-5-21-19-14-23(32-6-2)16(12-24(29)30)11-20(19)25(27)28(21,31)17-7-8-22(33-10-9-26)18(13-17)15(3)4/h7-8,11,13-15,21,27H,5-6,10,12H2,1-4H3,(H,29,30)