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

Systemtic Name: (3-hexadecoxy-2-phenylmethoxy-butyl) (1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl) hydrogen phosphate Openeye Name: (2-benzyloxy-3-hexadecoxy-butyl) (1-methylquinuclidin-1-ium-3-yl) hydrogen phosphate CAS Name: (3-hexadecoxy-2-phenylmethoxybutyl) (1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl) hydrogen phosphate IUPAC Name: (3-hexadecoxy-2-phenylmethoxybutyl) (1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl) hydrogen phosphate Traditional Name: (2-benzoxy-3-cetyloxy-butyl) (1-methylquinuclidin-1-ium-3-yl) hydrogen phosphate Formula: C35H63NO6P+ MolecularWeight: 624.851581

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCOC(C)C(COP(=O)(O)OC1C[N+]2(CCC1CC2)C)OCC3=CC=CC=C3

Isomeric SMILES

CCCCCCCCCCCCCCCCOC(C)C(COP(=O)(O)OC1C[N+]2(CCC1CC2)C)OCC3=CC=CC=C3

InChI

InChI=1S/C35H62NO6P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-27-39-31(2)35(40-29-32-21-18-17-19-22-32)30-41-43(37,38)42-34-28-36(3)25-23-33(34)24-26-36/h17-19,21-22,31,33-35H,4-16,20,23-30H2,1-3H3/p+1