1-hexadecylpyridin-1-ium; 5-octanoyl-2-oxidanyl-benzoate; hydrate

Systemtic Name: 1-hexadecylpyridin-1-ium; 5-octanoyl-2-oxidanyl-benzoate; hydrate Openeye Name: 1-hexadecylpyridin-1-ium; 2-hydroxy-5-octanoyl-benzoate; hydrate CAS Name: 1-hexadecylpyridin-1-ium; 2-hydroxy-5-(1-oxooctyl)benzoate; hydrate IUPAC Name: 1-hexadecylpyridin-1-ium; 2-hydroxy-5-octanoylbenzoate; hydrate Traditional Name: 5-caprylyl-2-hydroxy-benzoate; 1-cetylpyridin-1-ium; hydrate Formula: C36H59NO5 MolecularWeight: 585.85736

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H38N.C15H20O4.H2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;1-2-3-4-5-6-7-13(16)11-8-9-14(17)12(10-11)15(18)19;/h15,17-18,20-21H,2-14,16,19H2,1H3;8-10,17H,2-7H2,1H3,(H,18,19);1H2/q+1;;/p-1