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

Systemtic Name: (3-hexadecoxy-2-phenylmethoxy-propyl) (1-methyl-1-azoniabicyclo[2.2.2]octan-2-yl)methyl phosphate Openeye Name: (2-benzyloxy-3-hexadecoxy-propyl) (1-methylquinuclidin-1-ium-2-yl)methyl phosphate CAS Name: (3-hexadecoxy-2-phenylmethoxypropyl) (1-methyl-1-azoniabicyclo[2.2.2]octan-2-yl)methyl phosphate IUPAC Name: (3-hexadecoxy-2-phenylmethoxypropyl) (1-methyl-1-azoniabicyclo[2.2.2]octan-2-yl)methyl phosphate Traditional Name: (2-benzoxy-3-cetyloxy-propyl) (1-methylquinuclidin-1-ium-2-yl)methyl phosphate Formula: C35H62NO6P MolecularWeight: 623.843641

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC1CC2CC[N+]1(CC2)C)OCC3=CC=CC=C3

Isomeric SMILES

CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC1CC2CC[N+]1(CC2)C)OCC3=CC=CC=C3

InChI

InChI=1S/C35H62NO6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-26-39-30-35(40-28-33-20-17-16-18-21-33)31-42-43(37,38)41-29-34-27-32-22-24-36(34,2)25-23-32/h16-18,20-21,32,34-35H,3-15,19,22-31H2,1-2H3