Geometry & MOs

Info

ID:	43938
PubChem CID:	10322217
Reduced:	S2N4O4C21H28 (1)
Stoich.:	A2B4C4D21E28 (1)
Weight, g/mol:	465.345735
ΔH_f, kcal/mol:	-138.69
Dipole, Da:	6.87
IP(EA), eV:	-8.94(-0.68)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-[[(4S,5R)-4-(hexanoylamino)-5-hydroxydodecyl]-hydroxyphosphoryl]oxyethyl-trimethylazanium

Drug info:

PubChemData

Smile

CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)/C(=C\CC3CCCCC3)/C4=CSC(=N4)N)C(=O)O)C

DOS

IR

Vibrations