hexadecyl(trimethyl)azanium; 4-methyl-3-oxidanyl-benzoate

Systemtic Name: hexadecyl(trimethyl)azanium; 4-methyl-3-oxidanyl-benzoate Openeye Name: hexadecyl(trimethyl)ammonium; 3-hydroxy-4-methyl-benzoate CAS Name: hexadecyl(trimethyl)ammonium; 3-hydroxy-4-methylbenzoate IUPAC Name: hexadecyl(trimethyl)azanium; 3-hydroxy-4-methylbenzoate Traditional Name: cetyl(trimethyl)ammonium; 3-hydroxy-4-methyl-benzoate Formula: C27H49NO3 MolecularWeight: 435.68286

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

CCCCCCCCCCCCCCCC[N+](C)(C)C.CC1=C(C=C(C=C1)C(=O)[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;1-5-2-3-6(8(10)11)4-7(5)9/h5-19H2,1-4H3;2-4,9H,1H3,(H,10,11)/q+1;/p-1