Geometry & MOs

Info

ID:	385061
PubChem CID:	134978234
Reduced:	SP2N3C9O9H12 (1)
Stoich.:	AB2C3D9E9F12 (1)
Weight, g/mol:	451.342661
ΔH_f, kcal/mol:	-402.7
Dipole, Da:	2.5
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.761518
Charge, e:	0

Chem-info

IUPAC name:

10-octoxydecyl 2-(trimethylazaniumyl)ethyl phosphate

Drug info:

PubChemData

Smile

C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)([O-])OP(=S)([O-])[O-])O

DOS

IR

Vibrations