Geometry & MOs

Info

ID:	173807
PubChem CID:	75686390
Reduced:	N3O3C25H32 (1)
Stoich.:	A3B3C25D32 (1)
Weight, g/mol:	408.228717
ΔH_f, kcal/mol:	-65.31
Dipole, Da:	3.94
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.205611
Charge, e:	1

Chem-info

IUPAC name:

N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(3-phenylprop-2-enyl)piperazin-4-ium-1-yl]propanamide

Drug info:

PubChemData

Smile

CC(C(=O)NC1CCCC2=CC=CC=C12)N3CC[NH+](CC3)CC4=CC5=C(C=C4)OCO5

DOS

IR

Vibrations