Geometry & MOs

Info

ID:	173311
PubChem CID:	75622650
Reduced:	SO4N5C16H21 (1)
Stoich.:	AB4C5D16E21 (1)
Weight, g/mol:	415.120679
ΔH_f, kcal/mol:	-113.8
Dipole, Da:	4.35
IP(EA), eV:	-8.82(-0.59)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

1,3-dimethyl-5-(4-methyl-2-phenylpiperazin-1-yl)sulfonyl-5H-pyrimidin-1-ium-2,4-dione;hydrochloride

Drug info:

PubChemData

Smile

CN1CC(C(=O)N(C1=O)C)S(=O)(=O)NCCCN2C=NC3=CC=CC=C32

DOS

IR

Vibrations