sodium 6-[2-[5-bromanyl-2-(2,2-dimethylpropoxy)phenyl]phenyl]pyridine-2-carboxylate

Systemtic Name: sodium 6-[2-[5-bromanyl-2-(2,2-dimethylpropoxy)phenyl]phenyl]pyridine-2-carboxylate Openeye Name: sodium 6-[2-[5-bromo-2-(2,2-dimethylpropoxy)phenyl]phenyl]pyridine-2-carboxylate CAS Name: sodium 6-[2-[5-bromo-2-(2,2-dimethylpropoxy)phenyl]phenyl]-2-pyridinecarboxylate IUPAC Name: sodium 6-[2-[5-bromo-2-(2,2-dimethylpropoxy)phenyl]phenyl]pyridine-2-carboxylate Traditional Name: sodium 6-[2-(5-bromo-2-neopentyloxy-phenyl)phenyl]picolinate Formula: C23H21BrNNaO3 MolecularWeight: 462.31151

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)COC1=C(C=C(C=C1)Br)C2=CC=CC=C2C3=NC(=CC=C3)C(=O)[O-].[Na+]

Isomeric SMILES

CC(C)(C)COC1=C(C=C(C=C1)Br)C2=CC=CC=C2C3=NC(=CC=C3)C(=O)[O-].[Na+]

InChI

InChI=1S/C23H22BrNO3.Na/c1-23(2,3)14-28-21-12-11-15(24)13-18(21)16-7-4-5-8-17(16)19-9-6-10-20(25-19)22(26)27;/h4-13H,14H2,1-3H3,(H,26,27);/q;+1/p-1