Geometry & MOs

Info

ID:	174292
PubChem CID:	75748782
Reduced:	SN2O3C20H29 (1)
Stoich.:	AB2C3D20E29 (1)
Weight, g/mol:	351.174239
ΔH_f, kcal/mol:	-98.02
Dipole, Da:	4.17
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755255
Charge, e:	1

Chem-info

IUPAC name:

1-(3-methylbutyl)-4-(3-methylphenyl)-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)N2C3CS(=O)(=O)CC3[NH+](CC2=O)C4CCCCCC4

DOS

IR

Vibrations