Geometry & MOs

Info

ID:	141988
PubChem CID:	52962754
Reduced:	O2N6C25H29 (1)
Stoich.:	A2B6C25D29 (1)
Weight, g/mol:	491.240679
ΔH_f, kcal/mol:	8.73
Dipole, Da:	6.24
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.167388
Charge, e:	1

Chem-info

IUPAC name:

8-(4-benzylpiperazin-1-ium-1-ylidene)-7-(2-hydroxy-3-phenoxypropyl)-3-methyl-9H-purine-2,6-dione

Drug info:

PubChemData

Smile

CC(=C)CN1CC[N+](=C2NC3=C(N2CC4=CC=CC5=CC=CC=C54)C(=O)NC(=O)N3C)CC1

DOS

IR

Vibrations