Geometry & MOs

Info

ID:

12161

PubChem CID:

131661

Reduced:

PSN3O8C50H79 (1)

Stoich.:

ABC3D8E50F79 (1)

Weight, g/mol:

912.53255

ΔHf, kcal/mol:

-418.1

Dipole, Da:

8.3

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.779379

Charge, e:

 1

Chem-info

IUPAC name:

2-[hydroxy-[(2S,3R)-3-hydroxy-2-[11-(pyren-1-ylsulfonylamino)undecanoylamino]octadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium

Drug info:

PubChemData

Smile

CCCCCCCCCCCCCC=C[C@H]([C@H](COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCNS(=O)(=O)C1=C2C=CC3=CC=CC4=C3C2=C(C=C4)C=C1)O

DOS

IR

Vibrations