Geometry & MOs

Info

ID:	42155
PubChem CID:	8149249
Reduced:	SO2N4C19H28 (1)
Stoich.:	AB2C4D19E28 (1)
Weight, g/mol:	397.169822
ΔH_f, kcal/mol:	-87.73
Dipole, Da:	2.96
IP(EA), eV:	-8.8(-1.0)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-[(4-acetylpiperazin-1-ium-1-yl)methyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

CC[C@H](C)CC1=C(SC2=C1C(=O)NC(=N2)CN3CCN(CC3)C(=O)C)C

DOS

IR

Vibrations