Geometry & MOs

Info

ID:	134166
PubChem CID:	51656725
Reduced:	FN3O3C26H37 (1)
Stoich.:	AB3C3D26E37 (1)
Weight, g/mol:	451.307302
ΔH_f, kcal/mol:	-125.39
Dipole, Da:	5.54
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.756121
Charge, e:	3

Chem-info

IUPAC name:

2-(4-methoxyphenyl)ethyl-[[3-(4-methoxyphenyl)-1H-imidazol-3-ium-2-yl]methyl]-[(1-methylpiperidin-1-ium-4-yl)methyl]azanium

Drug info:

PubChemData

Smile

CC(C)C[NH+]1C[C@@H](C[C@H]1C(=O)NCCC2=CC=CC=C2F)NCC3=CC(=CC(=C3)OC)OC

DOS

IR

Vibrations