Geometry & MOs

Info

ID:	195543
PubChem CID:	78697845
Reduced:	O2S2N3C20H21 (1)
Stoich.:	A2B2C3D20E21 (1)
Weight, g/mol:	309.138522
ΔH_f, kcal/mol:	-19.96
Dipole, Da:	6.63
IP(EA), eV:	-8.79(-1.8)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

1,3,7-trimethyl-5-(3-methylbutylsulfanyl)-4aH-pyrimido[4,5-d]pyrimidin-1-ium-2,4-dione

Drug info:

PubChemData

Smile

CCC1=CC(=CC=C1)NC(=O)CSC2=NC(=O)C3C4=C(CCCC4)SC3=N2

DOS

IR

Vibrations