Geometry & MOs

Info

ID:	79723
PubChem CID:	49830142
Reduced:	BrN2O2F3C16H16 (1)
Stoich.:	AB2C2D3E16F16 (1)
Weight, g/mol:	420.265589
ΔH_f, kcal/mol:	-199.68
Dipole, Da:	6.27
IP(EA), eV:	-9.84(-0.82)
Spin(S_z, S²):	None, None
Charge, e:	2

Chem-info

IUPAC name:

[3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]piperidin-1-yl]-(1-ethylpiperidin-1-ium-4-yl)methanone

Drug info:

PubChemData

Smile

C1CCC2C(=NN([C@@]2(C(F)(F)F)O)C(=O)C3=CC(=CC=C3)Br)CC1

DOS

IR

Vibrations