Geometry & MOs

Info

ID:	230996
PubChem CID:	87572417
Reduced:	N2O4C21H40 (1)
Stoich.:	A2B4C21D40 (1)
Weight, g/mol:	444.276336
ΔH_f, kcal/mol:	-261.04
Dipole, Da:	2.19
IP(EA), eV:	-10.16(0.43)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

3-[4-[1-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]piperazin-1-ium-1-yl]phenyl]benzonitrile

Drug info:

PubChemData

Smile

CCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)N)C(=O)OCC

DOS

IR

Vibrations