3-azanylidene-2-[3-(dimethylamino)-4-oxidanyl-phenyl]-6-ethoxy-1-ethyl-2-oxidanidyl-1H-isoindol-2-ium-5-carboxylic acid

Systemtic Name: 3-azanylidene-2-[3-(dimethylamino)-4-oxidanyl-phenyl]-6-ethoxy-1-ethyl-2-oxidanidyl-1H-isoindol-2-ium-5-carboxylic acid Openeye Name: 2-[3-(dimethylamino)-4-hydroxy-phenyl]-6-ethoxy-1-ethyl-3-imino-2-oxido-isoindolin-2-ium-5-carboxylic acid CAS Name: 2-[3-(dimethylamino)-4-hydroxyphenyl]-6-ethoxy-1-ethyl-3-imino-2-oxido-1H-isoindol-2-ium-5-carboxylic acid IUPAC Name: 2-[3-(dimethylamino)-4-hydroxyphenyl]-6-ethoxy-1-ethyl-3-imino-2-oxido-1H-isoindol-2-ium-5-carboxylic acid Traditional Name: 2-[3-(dimethylamino)-4-hydroxy-phenyl]-6-ethoxy-1-ethyl-3-imino-2-oxido-isoindolin-2-ium-5-carboxylic acid Formula: C21H25N3O5 MolecularWeight: 399.4403

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H25N3O5/c1-5-17-13-11-19(29-6-2)15(21(26)27)10-14(13)20(22)24(17,28)12-7-8-18(25)16(9-12)23(3)4/h7-11,17,22,25H,5-6H2,1-4H3,(H,26,27)