(2-acetyloxy-3-pyridin-1-ium-1-yl-propyl) (Z)-octadec-9-enoate iodide

Systemtic Name: (2-acetyloxy-3-pyridin-1-ium-1-yl-propyl) (Z)-octadec-9-enoate iodide Openeye Name: (2-acetoxy-3-pyridin-1-ium-1-yl-propyl) (Z)-octadec-9-enoate iodide CAS Name: (Z)-9-octadecenoic acid [2-acetyloxy-3-(1-pyridin-1-iumyl)propyl] ester iodide IUPAC Name: (2-acetyloxy-3-pyridin-1-ium-1-ylpropyl) (Z)-octadec-9-enoate iodide Traditional Name: (Z)-octadec-9-enoic acid (2-acetoxy-3-pyridin-1-ium-1-yl-propyl) ester iodide Formula: C28H46INO4 MolecularWeight: 587.57361

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCC=CCCCCCCCC(=O)OCC(C[N+]1=CC=CC=C1)OC(=O)C.[I-]

Isomeric SMILES

CCCCCCCC/C=C\CCCCCCCC(=O)OCC(C[N+]1=CC=CC=C1)OC(=O)C.[I-]

InChI

InChI=1S/C28H46NO4.HI/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-28(31)32-25-27(33-26(2)30)24-29-22-19-17-20-23-29;/h10-11,17,19-20,22-23,27H,3-9,12-16,18,21,24-25H2,1-2H3;1H/q+1;/p-1/b11-10-;