Geometry & MOs

Info

ID:	166973
PubChem CID:	74759888
Reduced:	O4N6C23H34 (1)
Stoich.:	A4B6C23D34 (1)
Weight, g/mol:	431.240679
ΔH_f, kcal/mol:	-69.07
Dipole, Da:	21.95
IP(EA), eV:	-5.66(-1.33)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCC1=CC(=CC=C1)OCC(CN2C3C(=NC2=[N+]4CC[NH+](CC4)C)N(C(=O)N(C3=O)C)C)O

DOS

IR

Vibrations