Geometry & MOs

Info

ID:	193844
PubChem CID:	78446555
Reduced:	NO6C23H29 (1)
Stoich.:	AB6C23D29 (1)
Weight, g/mol:	413.128351
ΔH_f, kcal/mol:	-216.04
Dipole, Da:	6.23
IP(EA), eV:	-8.26(-0.73)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

7-cyclopropyl-5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3-dimethyl-4aH-pyrimido[4,5-d]pyrimidin-1-ium-2,4-dione

Drug info:

PubChemData

Smile

CCOC1=C(C=C(C=C1)C2C3C(=NC(=C2C(=O)OCCOC)C)CCCC3=O)OC

DOS

IR

Vibrations