Geometry & MOs

Info

ID:	165662
PubChem CID:	74581263
Reduced:	F2O2N4C21H24 (1)
Stoich.:	A2B2C4D21E24 (1)
Weight, g/mol:	427.331111
ΔH_f, kcal/mol:	-98.42
Dipole, Da:	13.62
IP(EA), eV:	-8.09(-1.08)
Spin(S_z, S²):	None, None
Charge, e:	2

Chem-info

IUPAC name:

N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-[(1-cyclopentylpiperidin-1-ium-3-yl)methyl]-2-piperidin-1-ium-1-ylethanamine

Drug info:

PubChemData

Smile

C1C[NH+](CCC1C2CCN(C2)C(=O)C3=NN=C(C=C3)[O-])CC4=C(C(=CC=C4)F)F

DOS

IR

Vibrations