Geometry & MOs

Info

ID:	166895
PubChem CID:	74750976
Reduced:	OSN3C17H24 (1)
Stoich.:	ABC3D17E24 (1)
Weight, g/mol:	509.279075
ΔH_f, kcal/mol:	5.16
Dipole, Da:	12.21
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.861886
Charge, e:	0

Chem-info

IUPAC name:

8-[(4-benzylpiperidin-1-yl)methyl]-1,3-dimethyl-7-(naphthalen-1-ylmethyl)-4,5-dihydropurine-2,6-dione

Drug info:

PubChemData

Smile

CCC1CCCC[NH+]1CC2=NC(=O)C3C4=C(CCC4)SC3=N2

DOS

IR

Vibrations