Geometry & MOs

Info

ID:

134040

PubChem CID:

51629392

Reduced:

OSN4C20H27 (1)

Stoich.:

ABC4D20E27 (1)

Weight, g/mol:

311.187186

ΔHf, kcal/mol:

26.91

Dipole, Da:

4.24

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.981901

Charge, e:

 1

Chem-info

IUPAC name:

2-(4-benzylpiperazin-4-ium-1-yl)-N-pyridin-4-ylacetamide

Drug info:

PubChemData

Smile

C1CCC2=C(C1)N=C(S2)NC(=O)CN3CC[NH+](CC3)CC4=CC=CC=C4

DOS

IR

Vibrations