Geometry & MOs

Info

ID:	39660
PubChem CID:	8141771
Reduced:	N3O3C22H36 (1)
Stoich.:	A3B3C22D36 (1)
Weight, g/mol:	410.244367
ΔH_f, kcal/mol:	-129.15
Dipole, Da:	5.48
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755076
Charge, e:	1

Chem-info

IUPAC name:

N-tert-butyl-2-[4-[2-(2-phenylphenoxy)acetyl]piperazin-1-ium-1-yl]acetamide

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)C(C)C)OCC(=O)N2CC[NH+](CC2)CC(=O)NC(C)(C)C

DOS

IR

Vibrations