2-phenylethanoate; trimethyl-(2-oxidanyl-1-phenyl-ethyl)azanium; bromide

Systemtic Name: 2-phenylethanoate; trimethyl-(2-oxidanyl-1-phenyl-ethyl)azanium; bromide Openeye Name: (2-hydroxy-1-phenyl-ethyl)-trimethyl-ammonium; 2-phenylacetate; bromide CAS Name: (2-hydroxy-1-phenylethyl)-trimethylammonium; 2-phenylacetate; bromide IUPAC Name: (2-hydroxy-1-phenylethyl)-trimethylazanium; 2-phenylacetate; bromide Traditional Name: (2-hydroxy-1-phenyl-ethyl)-trimethyl-ammonium; 2-phenylacetate; bromide Formula: C27H32BrNO5-2 MolecularWeight: 530.45068

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C11H18NO.2C8H8O2.BrH/c1-12(2,3)11(9-13)10-7-5-4-6-8-10;2*9-8(10)6-7-4-2-1-3-5-7;/h4-8,11,13H,9H2,1-3H3;2*1-5H,6H2,(H,9,10);1H/q+1;;;/p-3