Geometry & MOs

Info

ID:	214419
PubChem CID:	84982010
Reduced:	SO2N5C22H25 (1)
Stoich.:	AB2C5D22E25 (1)
Weight, g/mol:	409.197712
ΔH_f, kcal/mol:	-4.69
Dipole, Da:	7.59
IP(EA), eV:	-8.81(-0.67)
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,4,7,7a-tetrahydroisoindole-1,3-dione

Drug info:

PubChemData

Smile

CCNC(=O)C(C)NC(=O)CSC1=NN=C(N1C2=CC=C(C=C2)C)C3=CC=CC=C3

DOS

IR

Vibrations