Geometry & MOs

Info

ID:	161471
PubChem CID:	57391759
Reduced:	BrN7C30H34 (1)
Stoich.:	AB7C30D34 (1)
Weight, g/mol:	492.287569
ΔH_f, kcal/mol:	175.5
Dipole, Da:	30.44
IP(EA), eV:	-6.51(-1.89)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CN(C)C1=CC=[N+](C=C1)CC2=CC=C(C=C2)CCCCC3=CC=C(C=C3)CN4C=NC(=C5C4=NC=N5)N.[Br-]

DOS

IR

Vibrations