Geometry & MOs

Info

ID:	42817
PubChem CID:	8150050
Reduced:	OS2N3C19H23 (1)
Stoich.:	AB2C3D19E23 (1)
Weight, g/mol:	374.13608
ΔH_f, kcal/mol:	9.88
Dipole, Da:	4.71
IP(EA), eV:	-8.56(-0.91)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-[(1R)-1-(azocan-1-ium-1-yl)ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

C[C@@H](C1=NC2=C(C(=CS2)C3=CC=CS3)C(=O)N1)N4CCCCCCC4

DOS

IR

Vibrations