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

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

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

CCCCCCCCCCCCCCCCOC(C)C(COP(=O)([O-])OCC1C[N+]2(CCC1CC2)C)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(2)31(39-28(3)33)26-38-40(34,35)37-25-30-24-32(4)21-19-29(30)20-22-32/h27,29-31H,5-26H2,1-4H3