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

Systemtic Name: 3-azanylidene-2-[3-tert-butyl-5-(dimethylamino)-4-methoxy-phenyl]-6-(dimethylamino)-1-ethyl-2-oxidanidyl-1H-isoindol-2-ium-5-carboxylic acid Openeye Name: 2-[3-tert-butyl-5-(dimethylamino)-4-methoxy-phenyl]-6-(dimethylamino)-1-ethyl-3-imino-2-oxido-isoindolin-2-ium-5-carboxylic acid CAS Name: 2-[3-tert-butyl-5-(dimethylamino)-4-methoxyphenyl]-6-(dimethylamino)-1-ethyl-3-imino-2-oxido-1H-isoindol-2-ium-5-carboxylic acid IUPAC Name: 2-[3-tert-butyl-5-(dimethylamino)-4-methoxyphenyl]-6-(dimethylamino)-1-ethyl-3-imino-2-oxido-1H-isoindol-2-ium-5-carboxylic acid Traditional Name: 2-[3-tert-butyl-5-(dimethylamino)-4-methoxy-phenyl]-6-(dimethylamino)-1-ethyl-3-imino-2-oxido-isoindolin-2-ium-5-carboxylic acid Formula: C26H36N4O4 MolecularWeight: 468.58844

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C26H36N4O4/c1-10-22-16-14-20(28(5)6)18(25(31)32)13-17(16)24(27)30(22,33)15-11-19(26(2,3)4)23(34-9)21(12-15)29(7)8/h11-14,22,27H,10H2,1-9H3,(H,31,32)