Geometry & MOs

Info

ID:	165682
PubChem CID:	74583383
Reduced:	F2N2O2C21H27 (1)
Stoich.:	A2B2C2D21E27 (1)
Weight, g/mol:	394.249939
ΔH_f, kcal/mol:	-122.74
Dipole, Da:	2.89
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.125074
Charge, e:	2

Chem-info

IUPAC name:

1-[(2-chlorophenyl)methyl]-N-ethyl-4-[(1-ethylpiperidin-1-ium-4-yl)amino]pyrrolidin-1-ium-2-carboxamide

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)C[NH+]2CCN(C(C2)CCO)CC3=CC(=C(C=C3)F)F

DOS

IR

Vibrations