Geometry & MOs

Info

ID:	191620
PubChem CID:	78168785
Reduced:	BrO3N5C11H17 (1)
Stoich.:	AB3C5D11E17 (1)
Weight, g/mol:	542.15153
ΔH_f, kcal/mol:	-82.29
Dipole, Da:	1.87
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.801126
Charge, e:	1

Chem-info

IUPAC name:

8-bromo-1,3-dimethylpurin-3-ium-2,6-dione;N'-[(4-methoxyphenyl)methyl]-N,N-dimethyl-N'-pyridin-2-ylethane-1,2-diamine

Drug info:

PubChemData

Smile

CC(C)(CO)N.CN1C(=O)C2=NC(=NC2=[N+](C1=O)C)Br

DOS

IR

Vibrations