Geometry & MOs

Info

ID:	134125
PubChem CID:	51649801
Reduced:	BrN3O3C23H31 (1)
Stoich.:	AB3C3D23E31 (1)
Weight, g/mol:	226.191937
ΔH_f, kcal/mol:	-63.27
Dipole, Da:	4.25
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.190977
Charge, e:	1

Chem-info

IUPAC name:

2-(4-piperidin-1-ium-1-ylpiperidin-1-yl)acetamide

Drug info:

PubChemData

Smile

COC1=C(C=C(C(=C1)CCNC(=O)CN2CC[NH+](CC2)CC3=CC=CC=C3)Br)OC

DOS

IR

Vibrations