Geometry & MOs

Info

ID:	36559
PubChem CID:	8008742
Reduced:	NSO3H21C23 (1)
Stoich.:	ABC3D21E23 (1)
Weight, g/mol:	402.140686
ΔH_f, kcal/mol:	-49.88
Dipole, Da:	5.63
IP(EA), eV:	-8.55(-0.72)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

4-(2-chlorophenoxy)-5,6-dimethyl-2-[(4-methylpiperidin-1-ium-1-yl)methyl]thieno[2,3-d]pyrimidine

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)NC(=O)[C@H](C2=CC=CC=C2)SC3=CC4=C(C=C3)OCCO4

DOS

IR

Vibrations