dimethyl-(2-oxidanyldodecyl)-(phenylmethyl)azanium benzoate

Systemtic Name: dimethyl-(2-oxidanyldodecyl)-(phenylmethyl)azanium benzoate Openeye Name: benzyl-(2-hydroxydodecyl)-dimethyl-ammonium benzoate CAS Name: 2-hydroxydodecyl-dimethyl-(phenylmethyl)ammonium benzoate IUPAC Name: benzyl-(2-hydroxydodecyl)-dimethylazanium benzoate Traditional Name: benzyl-(2-hydroxydodecyl)-dimethyl-ammonium benzoate Formula: C28H43NO3 MolecularWeight: 441.64592

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H38NO.C7H6O2/c1-4-5-6-7-8-9-10-14-17-21(23)19-22(2,3)18-20-15-12-11-13-16-20;8-7(9)6-4-2-1-3-5-6/h11-13,15-16,21,23H,4-10,14,17-19H2,1-3H3;1-5H,(H,8,9)/q+1;/p-1