5-dodecanoyl-2-oxidanyl-benzoate; hexadecyl-dimethyl-(phenylmethyl)azanium

Systemtic Name: 5-dodecanoyl-2-oxidanyl-benzoate; hexadecyl-dimethyl-(phenylmethyl)azanium Openeye Name: benzyl-hexadecyl-dimethyl-ammonium; 5-dodecanoyl-2-hydroxy-benzoate CAS Name: hexadecyl-dimethyl-(phenylmethyl)ammonium; 2-hydroxy-5-(1-oxododecyl)benzoate IUPAC Name: benzyl-hexadecyl-dimethylazanium; 5-dodecanoyl-2-hydroxybenzoate Traditional Name: benzyl-cetyl-dimethyl-ammonium; 2-hydroxy-5-lauroyl-benzoate Formula: C44H73NO4 MolecularWeight: 680.05472

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C25H46N.C19H28O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(2,3)24-25-21-18-17-19-22-25;1-2-3-4-5-6-7-8-9-10-11-17(20)15-12-13-18(21)16(14-15)19(22)23/h17-19,21-22H,4-16,20,23-24H2,1-3H3;12-14,21H,2-11H2,1H3,(H,22,23)/q+1;/p-1