Geometry & MOs

Info

ID:	214416
PubChem CID:	84982005
Reduced:	SN3O4C21H29 (1)
Stoich.:	AB3C4D21E29 (1)
Weight, g/mol:	411.213362
ΔH_f, kcal/mol:	-180.83
Dipole, Da:	7.14
IP(EA), eV:	-9.2(-1.49)
Spin(S_z, S²):	None, None
Charge, e:	2

Chem-info

IUPAC name:

2-[[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1,4-diium-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

Drug info:

PubChemData

Smile

CCCCC(CC)CNC(=O)COC(=O)C1=C(C2=C(S1)N=C3CCCN3C2=O)C

DOS

IR

Vibrations