Geometry & MOs

Info

ID:	183666
PubChem CID:	77052592
Reduced:	BrN2O2C15H18 (1)
Stoich.:	AB2C2D15E18 (1)
Weight, g/mol:	302.06299
ΔH_f, kcal/mol:	-33.8
Dipole, Da:	3.37
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.772795
Charge, e:	2

Chem-info

IUPAC name:

1-[2-(bromomethyl)-2-ethylbutyl]-4-methylpyrazine-1,4-diium-2,3-dione

Drug info:

PubChemData

Smile

CCC(CC)(C[N+]1=NC(=O)C2=CC=CC=C2C1=O)CBr

DOS

IR

Vibrations