Geometry & MOs

Info

ID:	174302
PubChem CID:	75748792
Reduced:	SN2O3C19H29 (1)
Stoich.:	AB2C3D19E29 (1)
Weight, g/mol:	351.174239
ΔH_f, kcal/mol:	-107.05
Dipole, Da:	3.58
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755282
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations