6-[3,6-bis(dimethylamino)xanthen-9-ylidene]-3-(2-iodanylethanoylimino)cyclohexa-1,4-diene-1-carboxylic acid

Systemtic Name: 6-[3,6-bis(dimethylamino)xanthen-9-ylidene]-3-(2-iodanylethanoylimino)cyclohexa-1,4-diene-1-carboxylic acid Openeye Name: 6-[3,6-bis(dimethylamino)xanthen-9-ylidene]-3-(2-iodoacetyl)imino-cyclohexa-1,4-diene-1-carboxylic acid CAS Name: 6-[3,6-bis(dimethylamino)-9-xanthenylidene]-3-(2-iodo-1-oxoethyl)imino-1-cyclohexa-1,4-dienecarboxylic acid IUPAC Name: 6-[3,6-bis(dimethylamino)xanthen-9-ylidene]-3-(2-iodoacetyl)iminocyclohexa-1,4-diene-1-carboxylic acid Traditional Name: 6-[3,6-bis(dimethylamino)xanthen-9-ylidene]-3-(2-iodoacetyl)imino-cyclohexa-1,4-diene-1-carboxylic acid Formula: C26H24IN3O4 MolecularWeight: 581.302788

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Descriptors Computed from Structure

Canonical SMILES:

CN(C)C1=CC2=C(C=C1)C(=C3C=CC(=NC(=O)CI)C=C3C(=O)O)C4=C(O2)C=C(C=C4)N(C)C

Isomeric SMILES

CN(C)[13C]1=[13CH][13C]2=[13C]([13CH]=[13CH]1)C(=C3C=CC(=NC(=O)CI)C=C3C(=O)O)[13C]4=[13C](O2)[13CH]=[13C]([13CH]=[13CH]4)N(C)C

InChI

InChI=1S/C26H24IN3O4/c1-29(2)16-6-9-19-22(12-16)34-23-13-17(30(3)4)7-10-20(23)25(19)18-8-5-15(28-24(31)14-27)11-21(18)26(32)33/h5-13H,14H2,1-4H3,(H,32,33)/i6+1,7+1,9+1,10+1,12+1,13+1,16+1,17+1,19+1,20+1,22+1,23+1