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

Systemtic Name: 5-dodecanoyl-2-oxidanyl-benzoate; 1-hexadecylpyridin-1-ium; hydrate Openeye Name: 5-dodecanoyl-2-hydroxy-benzoate; 1-hexadecylpyridin-1-ium; hydrate CAS Name: 1-hexadecylpyridin-1-ium; 2-hydroxy-5-(1-oxododecyl)benzoate; hydrate IUPAC Name: 5-dodecanoyl-2-hydroxybenzoate; 1-hexadecylpyridin-1-ium; hydrate Traditional Name: 1-cetylpyridin-1-ium; 2-hydroxy-5-lauroyl-benzoate; hydrate Formula: C40H67NO5 MolecularWeight: 641.96368

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H38N.C19H28O4.H2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;1-2-3-4-5-6-7-8-9-10-11-17(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);1H2/q+1;;/p-1