hexadecyl(trimethyl)azanium; 3-methyl-2-oxidanyl-benzoate

Systemtic Name: hexadecyl(trimethyl)azanium; 3-methyl-2-oxidanyl-benzoate Openeye Name: hexadecyl(trimethyl)ammonium; 2-hydroxy-3-methyl-benzoate CAS Name: hexadecyl(trimethyl)ammonium; 2-hydroxy-3-methylbenzoate IUPAC Name: hexadecyl(trimethyl)azanium; 2-hydroxy-3-methylbenzoate Traditional Name: cetyl(trimethyl)ammonium; 2-hydroxy-3-methyl-benzoate Formula: C27H49NO3 MolecularWeight: 435.68286

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCC[N+](C)(C)C.CC1=CC=CC(=C1O)C(=O)[O-]

Isomeric SMILES

CCCCCCCCCCCCCCCC[N+](C)(C)C.CC1=CC=CC(=C1O)C(=O)[O-]

InChI

InChI=1S/C19H42N.C8H8O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;1-5-3-2-4-6(7(5)9)8(10)11/h5-19H2,1-4H3;2-4,9H,1H3,(H,10,11)/q+1;/p-1