Geometry & MOs

Info

ID:	66912
PubChem CID:	46505502
Reduced:	ClSO4N5C29H36 (1)
Stoich.:	ABC4D5E29F36 (1)
Weight, g/mol:	599.293011
ΔH_f, kcal/mol:	-119.21
Dipole, Da:	3.16
IP(EA), eV:	-8.46(-1.03)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[3-[3-(4-benzylpiperazin-1-yl)propyl]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide

Drug info:

PubChemData

Smile

CCN1CCN(CC1)CCCN2C(C(=O)N(C2=S)C3=CC=C(C=C3)C(=O)OCC)CC(=O)NC4=CC=C(C=C4)Cl

DOS

IR

Vibrations