Geometry & MOs

Info

ID:	178525
PubChem CID:	76342438
Reduced:	SN3O4C26H33 (1)
Stoich.:	AB3C4D26E33 (1)
Weight, g/mol:	481.256329
ΔH_f, kcal/mol:	-140.88
Dipole, Da:	4.12
IP(EA), eV:	-9.16(-0.58)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

1,3-dimethyl-7-[4-oxo-4-[4-(4-phenylbutanoyl)piperazin-1-yl]butyl]-5H-purin-7-ium-2,6-dione

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)N2CCCC2C(=O)N3CCN(CC3)C(=O)CCCC4=CC=CC=C4

DOS

IR

Vibrations