Geometry & MOs

Info

ID:	167177
PubChem CID:	74791503
Reduced:	N2O4C22H35 (1)
Stoich.:	A2B4C22D35 (1)
Weight, g/mol:	428.291317
ΔH_f, kcal/mol:	-149.27
Dipole, Da:	4.04
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.753353
Charge, e:	1

Chem-info

IUPAC name:

1-[1-(2,5-dimethylbenzoyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)piperidin-1-ium-4-carboxamide

Drug info:

PubChemData

Smile

CN(CC1CCC[NH+](C1)CCC2=CC=CC=C2OC)C(=O)CCCC(=O)OC

DOS

IR

Vibrations