Geometry & MOs

Info

ID:	161470
PubChem CID:	57391758
Reduced:	N7C26H26 (1)
Stoich.:	A7B26C26 (1)
Weight, g/mol:	571.20591
ΔH_f, kcal/mol:	161.54
Dipole, Da:	2.82
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.994206
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations