5-dodecanoyl-2-oxidanyl-benzoate; 1-hexadecylpyridin-1-ium

Systemtic Name: 5-dodecanoyl-2-oxidanyl-benzoate; 1-hexadecylpyridin-1-ium Openeye Name: 5-dodecanoyl-2-hydroxy-benzoate; 1-hexadecylpyridin-1-ium CAS Name: 1-hexadecylpyridin-1-ium; 2-hydroxy-5-(1-oxododecyl)benzoate IUPAC Name: 5-dodecanoyl-2-hydroxybenzoate; 1-hexadecylpyridin-1-ium Traditional Name: 1-cetylpyridin-1-ium; 2-hydroxy-5-lauroyl-benzoate Formula: C40H65NO4 MolecularWeight: 623.9484

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCC[N+]1=CC=CC=C1.CCCCCCCCCCCC(=O)C1=CC(=C(C=C1)O)C(=O)[O-]

Isomeric SMILES

CCCCCCCCCCCCCCCC[N+]1=CC=CC=C1.CCCCCCCCCCCC(=O)C1=CC(=C(C=C1)O)C(=O)[O-]

InChI

InChI=1S/C21H38N.C19H28O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;1-2-3-4-5-6-7-8-9-10-11-17(20)15-12-13-18(21)16(14-15)19(22)23/h15,17-18,20-21H,2-14,16,19H2,1H3;12-14,21H,2-11H2,1H3,(H,22,23)/q+1;/p-1