Geometry & MOs

Info

ID:	166921
PubChem CID:	74754960
Reduced:	O3N6C26H32 (1)
Stoich.:	A3B6C26D32 (1)
Weight, g/mol:	481.211877
ΔH_f, kcal/mol:	-47.97
Dipole, Da:	5.72
IP(EA), eV:	-8.54(-0.11)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

8-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-3-methyl-7-[(2-methylphenyl)methyl]-4,5-dihydropurine-2,6-dione

Drug info:

PubChemData

Smile

CC1=CC(=CC=C1)CN2C3C(N=C2CN4CCN(CC4)C5=CC=C(C=C5)OC)N(C(=O)NC3=O)C

DOS

IR

Vibrations