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

Systemtic Name: 2-[3-azanylidene-2-[3-bromanyl-5-(dimethylamino)-4-methoxy-phenyl]-6-ethoxy-1-ethyl-2-oxidanidyl-1H-isoindol-2-ium-5-yl]ethanoic acid Openeye Name: 2-[2-[3-bromo-5-(dimethylamino)-4-methoxy-phenyl]-6-ethoxy-1-ethyl-3-imino-2-oxido-isoindolin-2-ium-5-yl]acetic acid CAS Name: 2-[2-[3-bromo-5-(dimethylamino)-4-methoxyphenyl]-6-ethoxy-1-ethyl-3-imino-2-oxido-1H-isoindol-2-ium-5-yl]acetic acid IUPAC Name: 2-[2-[3-bromo-5-(dimethylamino)-4-methoxyphenyl]-6-ethoxy-1-ethyl-3-imino-2-oxido-1H-isoindol-2-ium-5-yl]acetic acid Traditional Name: 2-[2-[3-bromo-5-(dimethylamino)-4-methoxy-phenyl]-6-ethoxy-1-ethyl-3-imino-2-oxido-isoindolin-2-ium-5-yl]acetic acid Formula: C23H28BrN3O5 MolecularWeight: 506.38952

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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)Br)[O-])CC(=O)O)OCC

Isomeric SMILES

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

InChI

InChI=1S/C23H28BrN3O5/c1-6-19-15-12-20(32-7-2)13(9-21(28)29)8-16(15)23(25)27(19,30)14-10-17(24)22(31-5)18(11-14)26(3)4/h8,10-12,19,25H,6-7,9H2,1-5H3,(H,28,29)