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

Systemtic Name: ethyl 2-[1-(3-dodecylphenyl)-1-oxidanyl-3-oxidanylidene-2H-pyrrolo[3,4-c]pyridin-5-ium-5-yl]ethanoate bromide Openeye Name: ethyl 2-[1-(3-dodecylphenyl)-1-hydroxy-3-oxo-2H-pyrrolo[3,4-c]pyridin-5-ium-5-yl]acetate bromide CAS Name: 2-[1-(3-dodecylphenyl)-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-dodecylphenyl)-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-laurylphenyl)-2H-pyrrolo[3,4-c]pyridin-5-ium-5-yl]acetic acid ethyl ester bromide Formula: C29H41BrN2O4 MolecularWeight: 561.55084

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCC1=CC=CC(=C1)C2(C3=C(C=[N+](C=C3)CC(=O)OCC)C(=O)N2)O.[Br-]

Isomeric SMILES

CCCCCCCCCCCCC1=CC=CC(=C1)C2(C3=C(C=[N+](C=C3)CC(=O)OCC)C(=O)N2)O.[Br-]

InChI

InChI=1S/C29H40N2O4.BrH/c1-3-5-6-7-8-9-10-11-12-13-15-23-16-14-17-24(20-23)29(34)26-18-19-31(22-27(32)35-4-2)21-25(26)28(33)30-29;/h14,16-21,34H,3-13,15,22H2,1-2H3;1H