2-phenylethanoate; trimethyl-(phenylmethyl)azanium

Systemtic Name: 2-phenylethanoate; trimethyl-(phenylmethyl)azanium Openeye Name: benzyl(trimethyl)ammonium; 2-phenylacetate CAS Name: 2-phenylacetate; trimethyl-(phenylmethyl)ammonium IUPAC Name: benzyl(trimethyl)azanium; 2-phenylacetate Traditional Name: benzyl(trimethyl)ammonium; 2-phenylacetate Formula: C54H69N3O6 MolecularWeight: 856.14216

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/3C10H16N.3C8H8O2/c3*1-11(2,3)9-10-7-5-4-6-8-10;3*9-8(10)6-7-4-2-1-3-5-7/h3*4-8H,9H2,1-3H3;3*1-5H,6H2,(H,9,10)/q3*+1;;;/p-3