Geometry & MOs

Info

ID:	178000
PubChem CID:	76261818
Reduced:	OSN7H17C18 (1)
Stoich.:	ABC7D17E18 (1)
Weight, g/mol:	483.01602
ΔH_f, kcal/mol:	117.26
Dipole, Da:	8.7
IP(EA), eV:	-9.0(-1.11)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

5-[2-(3-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-7-tert-butyl-1,3-dimethyl-4aH-pyrimido[4,5-d]pyrimidin-1-ium-2,4-dione

Drug info:

PubChemData

Smile

C1C(C2NC(=CC(=O)N2N1)CSC3=NNC(=N3)C=CC4=CC=CC=C4)C#N

DOS

IR

Vibrations