Geometry & MOs

Info

ID:	40324
PubChem CID:	8143935
Reduced:	ClO2N3H12C19 (1)
Stoich.:	AB2C3D12E19 (1)
Weight, g/mol:	419.257277
ΔH_f, kcal/mol:	87.74
Dipole, Da:	4.82
IP(EA), eV:	-8.82(-1.7)
Spin(S_z, S²):	None, None
Charge, e:	2

Chem-info

IUPAC name:

(3aR,7aS)-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=C2C(=C1)C(=C3C=CC=CC3=N2)NC4=C(C=CC(=C4)[N+](=O)[O-])Cl

DOS

IR

Vibrations