[3-octadecanoyloxy-2-(2,4,6-trimethylpyridin-1-ium-1-yl)propyl] octadecanoate

Systemtic Name: [3-octadecanoyloxy-2-(2,4,6-trimethylpyridin-1-ium-1-yl)propyl] octadecanoate Openeye Name: [3-octadecanoyloxy-2-(2,4,6-trimethylpyridin-1-ium-1-yl)propyl] octadecanoate CAS Name: octadecanoic acid [3-(1-oxooctadecoxy)-2-(2,4,6-trimethyl-1-pyridin-1-iumyl)propyl] ester IUPAC Name: [3-octadecanoyloxy-2-(2,4,6-trimethylpyridin-1-ium-1-yl)propyl] octadecanoate Traditional Name: stearic acid [3-stearoyloxy-2-(2,4,6-trimethylpyridin-1-ium-1-yl)propyl] ester Formula: C47H86NO4+ MolecularWeight: 729.19004

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)[N+]1=C(C=C(C=C1C)C)C

Isomeric SMILES

CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)[N+]1=C(C=C(C=C1C)C)C

InChI

InChI=1S/C47H86NO4/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-46(49)51-40-45(48-43(4)38-42(3)39-44(48)5)41-52-47(50)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h38-39,45H,6-37,40-41H2,1-5H3/q+1