2-phenylethanoate; trimethyl-[(3-oxidanylpyridin-2-yl)methyl]azanium; bromide

Systemtic Name: 2-phenylethanoate; trimethyl-[(3-oxidanylpyridin-2-yl)methyl]azanium; bromide Openeye Name: (3-hydroxy-2-pyridyl)methyl-trimethyl-ammonium; 2-phenylacetate; bromide CAS Name: (3-hydroxy-2-pyridinyl)methyl-trimethylammonium; 2-phenylacetate; bromide IUPAC Name: (3-hydroxypyridin-2-yl)methyl-trimethylazanium; 2-phenylacetate; bromide Traditional Name: (3-hydroxy-2-pyridyl)methyl-trimethyl-ammonium; 2-phenylacetate; bromide Formula: C25H29BrN2O5-2 MolecularWeight: 517.41216

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Descriptors Computed from Structure

Canonical SMILES:

C[N+](C)(C)CC1=C(C=CC=N1)O.C1=CC=C(C=C1)CC(=O)[O-].C1=CC=C(C=C1)CC(=O)[O-].[Br-]

Isomeric SMILES

C[N+](C)(C)CC1=C(C=CC=N1)O.C1=CC=C(C=C1)CC(=O)[O-].C1=CC=C(C=C1)CC(=O)[O-].[Br-]

InChI

InChI=1S/C9H14N2O.2C8H8O2.BrH/c1-11(2,3)7-8-9(12)5-4-6-10-8;2*9-8(10)6-7-4-2-1-3-5-7;/h4-6H,7H2,1-3H3;2*1-5H,6H2,(H,9,10);1H/p-2