2-[2-(5-bromanylnaphthalen-1-yl)-1-tert-butyl-5-cyano-6-oxidanylidene-4-phenyl-pyrimidin-1-ium-1-yl]ethanoate

Systemtic Name: 2-[2-(5-bromanylnaphthalen-1-yl)-1-tert-butyl-5-cyano-6-oxidanylidene-4-phenyl-pyrimidin-1-ium-1-yl]ethanoate Openeye Name: 2-[2-(5-bromo-1-naphthyl)-1-tert-butyl-5-cyano-6-oxo-4-phenyl-pyrimidin-1-ium-1-yl]acetate CAS Name: 2-[2-(5-bromo-1-naphthalenyl)-1-tert-butyl-5-cyano-6-oxo-4-phenyl-1-pyrimidin-1-iumyl]acetate IUPAC Name: 2-[2-(5-bromonaphthalen-1-yl)-1-tert-butyl-5-cyano-6-oxo-4-phenylpyrimidin-1-ium-1-yl]acetate Traditional Name: 2-[2-(5-bromo-1-naphthyl)-1-tert-butyl-5-cyano-6-keto-4-phenyl-pyrimidin-1-ium-1-yl]acetate Formula: C27H22BrN3O3 MolecularWeight: 516.38588

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)[N+]1(C(=NC(=C(C1=O)C#N)C2=CC=CC=C2)C3=CC=CC4=C3C=CC=C4Br)CC(=O)[O-]

Isomeric SMILES

CC(C)(C)[N+]1(C(=NC(=C(C1=O)C#N)C2=CC=CC=C2)C3=CC=CC4=C3C=CC=C4Br)CC(=O)[O-]

InChI

InChI=1S/C27H22BrN3O3/c1-27(2,3)31(16-23(32)33)25(20-13-7-12-19-18(20)11-8-14-22(19)28)30-24(21(15-29)26(31)34)17-9-5-4-6-10-17/h4-14H,16H2,1-3H3