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

Systemtic Name: (3-hexadecoxy-2-oxidanyl-butyl) (1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl) hydrogen phosphate Openeye Name: (3-hexadecoxy-2-hydroxy-butyl) (1-methylquinuclidin-1-ium-3-yl) hydrogen phosphate CAS Name: (3-hexadecoxy-2-hydroxybutyl) (1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl) hydrogen phosphate IUPAC Name: (3-hexadecoxy-2-hydroxybutyl) (1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl) hydrogen phosphate Traditional Name: (3-cetyloxy-2-hydroxy-butyl) (1-methylquinuclidin-1-ium-3-yl) hydrogen phosphate Formula: C28H57NO6P+ MolecularWeight: 534.729041

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C28H56NO6P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-33-25(2)27(30)24-34-36(31,32)35-28-23-29(3)20-18-26(28)19-21-29/h25-28,30H,4-24H2,1-3H3/p+1