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

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

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC1C[N+]2(CCC1CC2)C)OCC3=CC=CC=C3

Isomeric SMILES

CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC1C[N+]2(CCC1CC2)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(40-28-32-20-17-16-18-21-32)31-42-43(37,38)41-29-34-27-36(2)24-22-33(34)23-25-36/h16-18,20-21,33-35H,3-15,19,22-31H2,1-2H3