Geometry & MOs

Info

ID:	42733
PubChem CID:	8149929
Reduced:	SN3O4C18H25 (1)
Stoich.:	AB3C4D18E25 (1)
Weight, g/mol:	418.05887
ΔH_f, kcal/mol:	-163.97
Dipole, Da:	8.07
IP(EA), eV:	-9.06(-1.32)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

5-(4-bromophenyl)-2-[(4-methylpiperidin-1-ium-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

CC1CCN(CC1)CC2=NC3=C(C(=C(S3)C(=O)OCCOC)C)C(=O)N2

DOS

IR

Vibrations