Geometry & MOs

Info

ID:	169601
PubChem CID:	75124486
Reduced:	SO2N5C27H39 (1)
Stoich.:	AB2C5D27E39 (1)
Weight, g/mol:	442.191286
ΔH_f, kcal/mol:	-71.5
Dipole, Da:	6.67
IP(EA), eV:	-8.6(-0.52)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-[(7-tert-butyl-1,3-dimethyl-2,4-dioxo-4aH-pyrimido[4,5-d]pyrimidin-1-ium-5-yl)sulfanyl]-N-ethyl-N-phenylacetamide

Drug info:

PubChemData

Smile

CC1CCCC(C1C)NC(=O)C(C)SC2=NNC3N2C4CCCCC4C(=O)N3C5=CC=CC=C5C

DOS

IR

Vibrations