Geometry & MOs

Info

ID:	42216
PubChem CID:	8149316
Reduced:	SN3O4C19H27 (1)
Stoich.:	AB3C4D19E27 (1)
Weight, g/mol:	388.125036
ΔH_f, kcal/mol:	-166.6
Dipole, Da:	7.81
IP(EA), eV:	-9.06(-1.33)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

5-(2-chlorophenyl)-2-[[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

C[C@@H]1C[C@H](CN(C1)CC2=NC3=C(C(=C(S3)C(=O)OCCOC)C)C(=O)N2)C

DOS

IR

Vibrations