Geometry & MOs

Info

ID:	173825
PubChem CID:	75688366
Reduced:	FON3C22H29 (1)
Stoich.:	ABC3D22E29 (1)
Weight, g/mol:	257.222903
ΔH_f, kcal/mol:	-34.66
Dipole, Da:	5.31
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752535
Charge, e:	1

Chem-info

IUPAC name:

1-(4-ethylpiperazin-4-ium-1-yl)-3-(2-methylbut-3-en-2-yloxy)propan-2-ol

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)NC(=O)C(C)N2CC[NH+](CC2)CCC3=CC=CC=C3)F

DOS

IR

Vibrations