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

Systemtic Name: 3-azanylidene-2-[3-chloranyl-5-(dimethylamino)-4-methoxy-phenyl]-6-(dimethylamino)-1-ethyl-2-oxidanidyl-1H-isoindol-2-ium-5-carboxylic acid Openeye Name: 2-[3-chloro-5-(dimethylamino)-4-methoxy-phenyl]-6-(dimethylamino)-1-ethyl-3-imino-2-oxido-isoindolin-2-ium-5-carboxylic acid CAS Name: 2-[3-chloro-5-(dimethylamino)-4-methoxyphenyl]-6-(dimethylamino)-1-ethyl-3-imino-2-oxido-1H-isoindol-2-ium-5-carboxylic acid IUPAC Name: 2-[3-chloro-5-(dimethylamino)-4-methoxyphenyl]-6-(dimethylamino)-1-ethyl-3-imino-2-oxido-1H-isoindol-2-ium-5-carboxylic acid Traditional Name: 2-[3-chloro-5-(dimethylamino)-4-methoxy-phenyl]-6-(dimethylamino)-1-ethyl-3-imino-2-oxido-isoindolin-2-ium-5-carboxylic acid Formula: C22H27ClN4O4 MolecularWeight: 446.92718

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H27ClN4O4/c1-7-19-13-11-17(25(2)3)15(22(28)29)10-14(13)21(24)27(19,30)12-8-16(23)20(31-6)18(9-12)26(4)5/h8-11,19,24H,7H2,1-6H3,(H,28,29)