Geometry & MOs

Info

ID:	174308
PubChem CID:	75748798
Reduced:	SN2O3C22H27 (1)
Stoich.:	AB2C3D22E27 (1)
Weight, g/mol:	399.174239
ΔH_f, kcal/mol:	-71.93
Dipole, Da:	2.09
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.830849
Charge, e:	1

Chem-info

IUPAC name:

4-(3,5-dimethylphenyl)-1-[(4-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=CC(=CC=C1)C[NH+]2CC(=O)N(C3C2CS(=O)(=O)C3)C4=CC(=CC(=C4)C)C

DOS

IR

Vibrations