Geometry & MOs

Info

ID:	40442
PubChem CID:	8144137
Reduced:	O2N3C19H25 (1)
Stoich.:	A2B3C19D25 (1)
Weight, g/mol:	328.202502
ΔH_f, kcal/mol:	-66.68
Dipole, Da:	2.52
IP(EA), eV:	-8.18(0.12)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

(3aR,7aS)-2-[(4-phenylpiperazin-1-ium-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)C4=CC=CC=C4

DOS

IR

Vibrations