Geometry & MOs

Info

ID:	41987
PubChem CID:	8148061
Reduced:	SN3O4H17C20 (1)
Stoich.:	AB3C4D17E20 (1)
Weight, g/mol:	346.213067
ΔH_f, kcal/mol:	-55.01
Dipole, Da:	5.91
IP(EA), eV:	-8.82(-1.49)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

[(4R)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl-methyl-[(4-methylphenyl)methyl]azanium

Drug info:

PubChemData

Smile

CC1=C(SC2=C1C(=O)NC(=N2)/C(=C/C3=CC4=C(C(=C3)OC)OCCO4)/C#N)C

DOS

IR

Vibrations