Geometry & MOs

Info

ID:	127953
PubChem CID:	51024527
Reduced:	OC26H30 (1)
Stoich.:	AB26C30 (1)
Weight, g/mol:	272.225249
ΔH_f, kcal/mol:	1.34
Dipole, Da:	0.89
IP(EA), eV:	-8.75(0.07)
Spin(S_z, S²):	None, None
Charge, e:	2

Chem-info

IUPAC name:

1-benzyl-4-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]piperazine-1,4-diium

Drug info:

PubChemData

Smile

C1C[C@@H]2C[C@@H]1CC2C3=CC=CC=C3OC4=CC=CC=C4C5C[C@H]6CC[C@@H]5C6

DOS

IR

Vibrations