Geometry & MOs

Info

ID:	39659
PubChem CID:	8141769
Reduced:	N3O3C22H30 (1)
Stoich.:	A3B3C22D30 (1)
Weight, g/mol:	390.275667
ΔH_f, kcal/mol:	-81.85
Dipole, Da:	4.41
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.027171
Charge, e:	1

Chem-info

IUPAC name:

N-tert-butyl-2-[4-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]piperazin-1-ium-1-yl]acetamide

Drug info:

PubChemData

Smile

CC(C)(C)NC(=O)C[NH+]1CCN(CC1)C(=O)COC2=CC3=CC=CC=C3C=C2

DOS

IR

Vibrations