Geometry & MOs

Info

ID:	165493
PubChem CID:	74557844
Reduced:	FON4C20H24 (1)
Stoich.:	ABC4D20E24 (1)
Weight, g/mol:	305.259289
ΔH_f, kcal/mol:	18.57
Dipole, Da:	5.45
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.791984
Charge, e:	1

Chem-info

IUPAC name:

2-[1-(3-methylbutyl)-4-[(4-methylphenyl)methyl]piperazin-1-ium-2-yl]ethanol

Drug info:

PubChemData

Smile

C1CN(CC[NH+]1CC(=O)NN=CC2=CC=CC=C2F)CC3=CC=CC=C3

DOS

IR

Vibrations