(3-hexadecoxy-2-propanoyloxy-propyl) (1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl)methyl phosphate

Systemtic Name: (3-hexadecoxy-2-propanoyloxy-propyl) (1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl)methyl phosphate Openeye Name: (3-hexadecoxy-2-propanoyloxy-propyl) (1-methylquinuclidin-1-ium-3-yl)methyl phosphate CAS Name: [3-hexadecoxy-2-(1-oxopropoxy)propyl] (1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl)methyl phosphate IUPAC Name: (3-hexadecoxy-2-propanoyloxypropyl) (1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl)methyl phosphate Traditional Name: (3-cetyloxy-2-propionyloxy-propyl) (1-methylquinuclidin-1-ium-3-yl)methyl phosphate Formula: C31H60NO7P MolecularWeight: 589.784361

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC1C[N+]2(CCC1CC2)C)OC(=O)CC

Isomeric SMILES

CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC1C[N+]2(CCC1CC2)C)OC(=O)CC

InChI

InChI=1S/C31H60NO7P/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-23-36-26-30(39-31(33)5-2)27-38-40(34,35)37-25-29-24-32(3)21-19-28(29)20-22-32/h28-30H,4-27H2,1-3H3