Geometry & MOs

Info

ID:	174303
PubChem CID:	75748793
Reduced:	SN2O3C18H27 (1)
Stoich.:	AB2C3D18E27 (1)
Weight, g/mol:	351.174239
ΔH_f, kcal/mol:	-104.8
Dipole, Da:	3.89
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755372
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCCC[NH+]1CC(=O)N(C2C1CS(=O)(=O)C2)C3=CC(=CC(=C3)C)C

DOS

IR

Vibrations