Geometry & MOs

Info

ID:	39663
PubChem CID:	8141785
Reduced:	N4O4C21H35 (1)
Stoich.:	A4B4C21D35 (1)
Weight, g/mol:	429.250181
ΔH_f, kcal/mol:	-193.34
Dipole, Da:	6.29
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754729
Charge, e:	1

Chem-info

IUPAC name:

N-tert-butyl-2-[4-(2-butyl-1,3-dioxoisoindole-5-carbonyl)piperazin-1-ium-1-yl]acetamide

Drug info:

PubChemData

Smile

CC(C)(C)NC(=O)C[NH+]1CCN(CC1)C(=O)CCN2C(=O)[C@@H]3CCCC[C@H]3C2=O

DOS

IR

Vibrations