Geometry & MOs

Info

ID:	385147
PubChem CID:	134978405
Reduced:	PN2O5C27H52 (1)
Stoich.:	AB2C5D27E52 (1)
Weight, g/mol:	516.36921
ΔH_f, kcal/mol:	-321.99
Dipole, Da:	9.66
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.759897
Charge, e:	0

Chem-info

IUPAC name:

2-cyanoethyl [(E,2R,3S)-2-(hexylamino)-3-hydroxyoctadec-4-enyl] hydrogen phosphate

Drug info:

PubChemData

Smile

CCCCCCCCCCCCC/C=C/[C@@H]([C@@H](COP(=O)([O-])OCCC#N)NCCCCCC)O

DOS

IR

Vibrations