Geometry & MOs

Info

ID:	174295
PubChem CID:	75748785
Reduced:	SN2O3C22H31 (1)
Stoich.:	AB2C3D22E31 (1)
Weight, g/mol:	399.174239
ΔH_f, kcal/mol:	-94.33
Dipole, Da:	3.54
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755273
Charge, e:	1

Chem-info

IUPAC name:

4-(3,4-dimethylphenyl)-1-[(3-methylphenyl)methyl]-6,6-dioxo-1,2,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-ium-3-one

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)N2C3CS(=O)(=O)CC3[NH+](CC2=O)CCC4=CCCCC4)C

DOS

IR

Vibrations