Geometry & MOs

Info

ID:	134005
PubChem CID:	51624976
Reduced:	OSF2N6C22H31 (1)
Stoich.:	ABC2D6E22F31 (1)
Weight, g/mol:	439.259683
ΔH_f, kcal/mol:	-78.6
Dipole, Da:	12.81
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752668
Charge, e:	1

Chem-info

IUPAC name:

1,4-bis[2-(1,5-dihydro-2,4-benzodioxepin-3-yl)ethyl]piperazin-1-ium

Drug info:

PubChemData

Smile

C1CCN2C(C1)[NH2+]C(CC2=O)CN3CCN(CC3)CN4C5=CC=CC=C5N=C4SC(F)F

DOS

IR

Vibrations