Geometry & MOs

Info

ID:	445690
PubChem CID:	135268955
Reduced:	NC5H9 (4)
Stoich.:	AB5C9 (4)
Weight, g/mol:	422.20451
ΔH_f, kcal/mol:	4.55
Dipole, Da:	4.79
IP(EA), eV:	-7.83(0.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

8-bromo-1-(5,5-dimethylhexyl)-3-methyl-7-(3-methylbutyl)-2,6-dimethylidenepurine

Drug info:

PubChemData

Smile

CCCCN(C)C(=C)C1=C(N=C(N1CCC(C)C)CCC)NC=C

DOS

IR

Vibrations