2-[3-azanylidene-2-[3,3-dimethyl-7-(methylamino)-2H-1-benzofuran-5-yl]-6-ethoxy-1-ethyl-2-oxidanidyl-1H-isoindol-2-ium-5-yl]ethanoic acid

Systemtic Name: 2-[3-azanylidene-2-[3,3-dimethyl-7-(methylamino)-2H-1-benzofuran-5-yl]-6-ethoxy-1-ethyl-2-oxidanidyl-1H-isoindol-2-ium-5-yl]ethanoic acid Openeye Name: 2-[2-[3,3-dimethyl-7-(methylamino)-2H-benzofuran-5-yl]-6-ethoxy-1-ethyl-3-imino-2-oxido-isoindolin-2-ium-5-yl]acetic acid CAS Name: 2-[2-[3,3-dimethyl-7-(methylamino)-2H-benzofuran-5-yl]-6-ethoxy-1-ethyl-3-imino-2-oxido-1H-isoindol-2-ium-5-yl]acetic acid IUPAC Name: 2-[2-[3,3-dimethyl-7-(methylamino)-2H-1-benzofuran-5-yl]-6-ethoxy-1-ethyl-3-imino-2-oxido-1H-isoindol-2-ium-5-yl]acetic acid Traditional Name: 2-[2-[3,3-dimethyl-7-(methylamino)coumaran-5-yl]-6-ethoxy-1-ethyl-3-imino-2-oxido-isoindolin-2-ium-5-yl]acetic acid Formula: C25H31N3O5 MolecularWeight: 453.53074

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Descriptors Computed from Structure

Canonical SMILES:

CCC1C2=CC(=C(C=C2C(=N)[N+]1(C3=CC(=C4C(=C3)C(CO4)(C)C)NC)[O-])CC(=O)O)OCC

Isomeric SMILES

CCC1C2=CC(=C(C=C2C(=N)[N+]1(C3=CC(=C4C(=C3)C(CO4)(C)C)NC)[O-])CC(=O)O)OCC

InChI

InChI=1S/C25H31N3O5/c1-6-20-16-12-21(32-7-2)14(9-22(29)30)8-17(16)24(26)28(20,31)15-10-18-23(19(11-15)27-5)33-13-25(18,3)4/h8,10-12,20,26-27H,6-7,9,13H2,1-5H3,(H,29,30)