Geometry & MOs

Info

ID:	166381
PubChem CID:	74679986
Reduced:	O4N5C18H25 (1)
Stoich.:	A4B5C18D25 (1)
Weight, g/mol:	382.188402
ΔH_f, kcal/mol:	-121.86
Dipole, Da:	3.6
IP(EA), eV:	-8.66(-0.19)
Spin(S_z, S²):	None, None
Charge, e:	2

Chem-info

IUPAC name:

7-(3-chlorobut-2-enyl)-8-(4-ethylpiperazine-1,4-diium-1-ylidene)-1,3-dimethyl-5H-purine-2,6-dione

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)OCC(CN2C3C(N=C2N(C)C)N(C(=O)NC3=O)C)O

DOS

IR

Vibrations