(2-acetyloxy-3-hexadecoxy-propyl) [1-(1-azoniabicyclo[2.2.2]octan-2-yl)-1-phenyl-ethyl] phosphate

Systemtic Name: (2-acetyloxy-3-hexadecoxy-propyl) [1-(1-azoniabicyclo[2.2.2]octan-2-yl)-1-phenyl-ethyl] phosphate Openeye Name: (2-acetoxy-3-hexadecoxy-propyl) (1-phenyl-1-quinuclidin-1-ium-2-yl-ethyl) phosphate CAS Name: (2-acetyloxy-3-hexadecoxypropyl) [1-(1-azoniabicyclo[2.2.2]octan-2-yl)-1-phenylethyl] phosphate IUPAC Name: (2-acetyloxy-3-hexadecoxypropyl) [1-(1-azoniabicyclo[2.2.2]octan-2-yl)-1-phenylethyl] phosphate Traditional Name: (2-acetoxy-3-cetyloxy-propyl) (1-phenyl-1-quinuclidin-1-ium-2-yl-ethyl) phosphate Formula: C36H62NO7P MolecularWeight: 651.853741

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OC(C)(C1CC2CC[NH+]1CC2)C3=CC=CC=C3)OC(=O)C

Isomeric SMILES

CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OC(C)(C1CC2CC[NH+]1CC2)C3=CC=CC=C3)OC(=O)C

InChI

InChI=1S/C36H62NO7P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-27-41-29-34(43-31(2)38)30-42-45(39,40)44-36(3,33-21-18-17-19-22-33)35-28-32-23-25-37(35)26-24-32/h17-19,21-22,32,34-35H,4-16,20,23-30H2,1-3H3,(H,39,40)