Geometry & MOs

Info

ID:	40321
PubChem CID:	8143929
Reduced:	N4O6H8C11 (1)
Stoich.:	A4B6C8D11 (1)
Weight, g/mol:	419.257277
ΔH_f, kcal/mol:	-141.69
Dipole, Da:	0.32
IP(EA), eV:	-10.14(-2.38)
Spin(S_z, S²):	None, None
Charge, e:	2

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1=CC(=C(C=C1[N+](=O)[O-])O)NC=C2C(=O)NC(=O)NC2=O

DOS

IR

Vibrations