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

Systemtic Name: ethyl 2-[1-(3-dodecoxyphenyl)-1-oxidanyl-3-oxidanylidene-2H-pyrrolo[3,4-c]pyridin-5-ium-5-yl]ethanoate bromide Openeye Name: ethyl 2-[1-(3-dodecoxyphenyl)-1-hydroxy-3-oxo-2H-pyrrolo[3,4-c]pyridin-5-ium-5-yl]acetate bromide CAS Name: 2-[1-(3-dodecoxyphenyl)-1-hydroxy-3-oxo-2H-pyrrolo[3,4-c]pyridin-5-ium-5-yl]acetic acid ethyl ester bromide IUPAC Name: ethyl 2-[1-(3-dodecoxyphenyl)-1-hydroxy-3-oxo-2H-pyrrolo[3,4-c]pyridin-5-ium-5-yl]acetate bromide Traditional Name: 2-[1-hydroxy-3-keto-1-(3-lauryloxyphenyl)-2H-pyrrolo[3,4-c]pyridin-5-ium-5-yl]acetic acid ethyl ester bromide Formula: C29H41BrN2O5 MolecularWeight: 577.55024

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCOC1=CC=CC(=C1)C2(C3=C(C=[N+](C=C3)CC(=O)OCC)C(=O)N2)O.[Br-]

Isomeric SMILES

CCCCCCCCCCCCOC1=CC=CC(=C1)C2(C3=C(C=[N+](C=C3)CC(=O)OCC)C(=O)N2)O.[Br-]

InChI

InChI=1S/C29H40N2O5.BrH/c1-3-5-6-7-8-9-10-11-12-13-19-36-24-16-14-15-23(20-24)29(34)26-17-18-31(22-27(32)35-4-2)21-25(26)28(33)30-29;/h14-18,20-21,34H,3-13,19,22H2,1-2H3;1H