Geometry & MOs

Info

ID:	195083
PubChem CID:	78632265
Reduced:	NSO5C14H19 (1)
Stoich.:	ABC5D14E19 (1)
Weight, g/mol:	418.180053
ΔH_f, kcal/mol:	-193.26
Dipole, Da:	4.7
IP(EA), eV:	-9.18(-1.09)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-[[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

Drug info:

PubChemData

Smile

CCS(=O)(=O)C1=CC=CC=C1C(=O)OC(C)C(=O)N(C)C

DOS

IR

Vibrations