Geometry & MOs

Info

ID:	161469
PubChem CID:	57391753
Reduced:	BrN7C28H30 (1)
Stoich.:	AB7C28D30 (1)
Weight, g/mol:	436.224969
ΔH_f, kcal/mol:	146.94
Dipole, Da:	19.38
IP(EA), eV:	-7.23(-1.1)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

3-[[4-[4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]purin-6-amine

Drug info:

PubChemData

Smile

CN(C)C1=CC=[N+](C=C1)CC2=CC=C(C=C2)CCC3=CC=C(C=C3)CN4C=NC5=C(N=CN=C54)N.[Br-]

DOS

IR

Vibrations