Geometry & MOs

Info

ID:	62761
PubChem CID:	26736654
Reduced:	O2N4C27H33 (1)
Stoich.:	A2B4C27D33 (1)
Weight, g/mol:	414.202896
ΔH_f, kcal/mol:	-11.2
Dipole, Da:	18.59
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.804024
Charge, e:	1

Chem-info

IUPAC name:

N-(1-benzylpiperidin-1-ium-4-yl)-4-ethoxy-5-methoxy-2-nitrobenzamide

Drug info:

PubChemData

Smile

C1CCCN2C(=NC3=C(C2=O)C=CC(=C3)C(=O)NC4CC[NH+](CC4)CC5=CC=CC=C5)CC1

DOS

IR

Vibrations