(2-acetyloxy-3-hexadecoxy-propyl) [1-(1-azoniabicyclo[2.2.2]octan-4-yl)-1-phenyl-ethyl] phosphate

Systemtic Name: (2-acetyloxy-3-hexadecoxy-propyl) [1-(1-azoniabicyclo[2.2.2]octan-4-yl)-1-phenyl-ethyl] phosphate Openeye Name: (2-acetoxy-3-hexadecoxy-propyl) (1-phenyl-1-quinuclidin-1-ium-4-yl-ethyl) phosphate CAS Name: (2-acetyloxy-3-hexadecoxypropyl) [1-(1-azoniabicyclo[2.2.2]octan-4-yl)-1-phenylethyl] phosphate IUPAC Name: (2-acetyloxy-3-hexadecoxypropyl) [1-(1-azoniabicyclo[2.2.2]octan-4-yl)-1-phenylethyl] phosphate Traditional Name: (2-acetoxy-3-cetyloxy-propyl) (1-phenyl-1-quinuclidin-1-ium-4-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)(C1=CC=CC=C1)C23CC[NH+](CC2)CC3)OC(=O)C

Isomeric SMILES

CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OC(C)(C1=CC=CC=C1)C23CC[NH+](CC2)CC3)OC(=O)C

InChI

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