Geometry & MOs

Info

ID:	42811
PubChem CID:	8150043
Reduced:	OSN3C20H29 (1)
Stoich.:	ABC3D20E29 (1)
Weight, g/mol:	378.185138
ΔH_f, kcal/mol:	-43.89
Dipole, Da:	2.79
IP(EA), eV:	-8.52(-0.74)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

ethyl 2-[(1R)-1-(azocan-1-ium-1-yl)ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

Drug info:

PubChemData

Smile

C[C@H]1CCC2=C(C1)SC3=C2C(=O)NC(=N3)[C@H](C)N4CCCCCCC4

DOS

IR

Vibrations