Geometry & MOs

Info

ID:

176385

PubChem CID:

76041160

Reduced:

NPO8C46H81 (1)

Stoich.:

ABC8D46E81 (1)

Weight, g/mol:

858.601281

ΔHf, kcal/mol:

-403.21

Dipole, Da:

1.99

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.756642

Charge, e:

 1

Chem-info

IUPAC name:

2-[(2-docosa-4,7,10,13,16-pentaenoyloxy-3-icosa-5,8,11-trienoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium

Drug info:

PubChemData

Smile

CCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCC=CCC=CCC=CCC=CCC=CCC

DOS

IR

Vibrations