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

Systemtic Name: (2-acetyloxy-3-hexadecoxy-butyl) 1-(1-azoniabicyclo[2.2.2]octan-3-yl)ethyl phosphate Openeye Name: (2-acetoxy-3-hexadecoxy-butyl) 1-quinuclidin-1-ium-3-ylethyl phosphate CAS Name: (2-acetyloxy-3-hexadecoxybutyl) 1-(1-azoniabicyclo[2.2.2]octan-3-yl)ethyl phosphate IUPAC Name: (2-acetyloxy-3-hexadecoxybutyl) 1-(1-azoniabicyclo[2.2.2]octan-3-yl)ethyl phosphate Traditional Name: (2-acetoxy-3-cetyloxy-butyl) 1-quinuclidin-1-ium-3-ylethyl phosphate Formula: C31H60NO7P MolecularWeight: 589.784361

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCOC(C)C(COP(=O)([O-])OC(C)C1C[NH+]2CCC1CC2)OC(=O)C

Isomeric SMILES

CCCCCCCCCCCCCCCCOC(C)C(COP(=O)([O-])OC(C)C1C[NH+]2CCC1CC2)OC(=O)C

InChI

InChI=1S/C31H60NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-36-27(3)31(38-28(4)33)25-37-40(34,35)39-26(2)30-24-32-21-19-29(30)20-22-32/h26-27,29-31H,5-25H2,1-4H3,(H,34,35)