Geometry & MOs

Info

ID:	40326
PubChem CID:	8143937
Reduced:	O2N3C26H31 (1)
Stoich.:	A2B3C26D31 (1)
Weight, g/mol:	419.257277
ΔH_f, kcal/mol:	-43.11
Dipole, Da:	2.28
IP(EA), eV:	-8.47(0.16)
Spin(S_z, S²):	None, None
Charge, e:	2

Chem-info

IUPAC name:

(3aS,7aS)-2-[(4-benzhydrylpiperazine-1,4-diium-1-yl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

Drug info:

PubChemData

Smile

C1CC[C@H]2[C@@H](C1)C(=O)N(C2=O)CN3CCN(CC3)C(C4=CC=CC=C4)C5=CC=CC=C5

DOS

IR

Vibrations