hexadecyl(trimethyl)azanium; 4-methyl-3-oxidanylidene-cyclohexa-1,5-diene-1-carboxylate

Systemtic Name: hexadecyl(trimethyl)azanium; 4-methyl-3-oxidanylidene-cyclohexa-1,5-diene-1-carboxylate Openeye Name: hexadecyl(trimethyl)ammonium; 4-methyl-3-oxo-cyclohexa-1,5-diene-1-carboxylate CAS Name: hexadecyl(trimethyl)ammonium; 4-methyl-3-oxo-1-cyclohexa-1,5-dienecarboxylate IUPAC Name: hexadecyl(trimethyl)azanium; 4-methyl-3-oxocyclohexa-1,5-diene-1-carboxylate Traditional Name: cetyl(trimethyl)ammonium; 3-keto-4-methyl-cyclohexa-1,5-diene-1-carboxylate Formula: C27H49NO3 MolecularWeight: 435.68286

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCC[N+](C)(C)C.CC1C=CC(=CC1=O)C(=O)[O-]

Isomeric SMILES

CCCCCCCCCCCCCCCC[N+](C)(C)C.CC1C=CC(=CC1=O)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;1-5-2-3-6(8(10)11)4-7(5)9/h5-19H2,1-4H3;2-5H,1H3,(H,10,11)/q+1;/p-1