ethyl 2-[1-(4-butylphenyl)-1-oxidanyl-3-oxidanylidene-2H-pyrrolo[3,4-c]pyridin-5-ium-5-yl]ethanoate bromide

Systemtic Name: ethyl 2-[1-(4-butylphenyl)-1-oxidanyl-3-oxidanylidene-2H-pyrrolo[3,4-c]pyridin-5-ium-5-yl]ethanoate bromide Openeye Name: ethyl 2-[1-(4-butylphenyl)-1-hydroxy-3-oxo-2H-pyrrolo[3,4-c]pyridin-5-ium-5-yl]acetate bromide CAS Name: 2-[1-(4-butylphenyl)-1-hydroxy-3-oxo-2H-pyrrolo[3,4-c]pyridin-5-ium-5-yl]acetic acid ethyl ester bromide IUPAC Name: ethyl 2-[1-(4-butylphenyl)-1-hydroxy-3-oxo-2H-pyrrolo[3,4-c]pyridin-5-ium-5-yl]acetate bromide Traditional Name: 2-[1-(4-butylphenyl)-1-hydroxy-3-keto-2H-pyrrolo[3,4-c]pyridin-5-ium-5-yl]acetic acid ethyl ester bromide Formula: C21H25BrN2O4 MolecularWeight: 449.3382

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=CC=C(C=C1)C2(C3=C(C=[N+](C=C3)CC(=O)OCC)C(=O)N2)O.[Br-]

Isomeric SMILES

CCCCC1=CC=C(C=C1)C2(C3=C(C=[N+](C=C3)CC(=O)OCC)C(=O)N2)O.[Br-]

InChI

InChI=1S/C21H24N2O4.BrH/c1-3-5-6-15-7-9-16(10-8-15)21(26)18-11-12-23(14-19(24)27-4-2)13-17(18)20(25)22-21;/h7-13,26H,3-6,14H2,1-2H3;1H