Geometry & MOs

Info

ID:	149228
PubChem CID:	53788900
Reduced:	N3C28H37 (1)
Stoich.:	A3B28C37 (1)
Weight, g/mol:	562.203662
ΔH_f, kcal/mol:	69.15
Dipole, Da:	1.98
IP(EA), eV:	-8.72(0.4)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

3-[2-[4-[9-[(4-fluorophenyl)methyl]purin-8-yl]sulfonylpiperidin-1-yl]ethyl]-2-methyl-1H-pyrido[1,2-a]pyrimidin-5-ium-4-one

Drug info:

PubChemData

Smile

CNCCCN(CCCN(CC1=CC=CC=C1)CC2=CC=CC=C2)CC3=CC=CC=C3

DOS

IR

Vibrations