Geometry & MOs

Info

ID:	10794
PubChem CID:	108045
Reduced:	PN2O7C36H60 (1)
Stoich.:	AB2C7D36E60 (1)
Weight, g/mol:	663.413814
ΔH_f, kcal/mol:	-370.21
Dipole, Da:	9.85
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 2.151006
Charge, e:	1

Chem-info

IUPAC name:

[(2S,5R)-5-[[hydroxy(2-quinolin-1-ium-1-ylethoxy)phosphoryl]oxymethyl]oxolan-2-yl]methyl N-octadecylcarbamate

Drug info:

PubChemData

Smile

CCCCCCCCCCCCCCCCCCNC(=O)OC[C@@H]1CC[C@@H](O1)COP(=O)(O)OCC[N+]2=CC=CC3=CC=CC=C32

DOS

IR

Vibrations