Geometry & MOs

Info

ID:	194157
PubChem CID:	78491706
Reduced:	ClN3O3C22H29 (1)
Stoich.:	AB3C3D22E29 (1)
Weight, g/mol:	382.273262
ΔH_f, kcal/mol:	-76.55
Dipole, Da:	8.48
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.145235
Charge, e:	2

Chem-info

IUPAC name:

N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-2-methylbenzamide

Drug info:

PubChemData

Smile

CN(C)C1=CC=C(C=C1)C(CNC(=O)C2=C(C=CC(=C2)Cl)OC)[NH+]3CCOCC3

DOS

IR

Vibrations