Geometry & MOs

Info

ID:

231005

PubChem CID:

87572436

Reduced:

O13C55H108 (1)

Stoich.:

A13B55C108 (1)

Weight, g/mol:

444.276336

ΔHf, kcal/mol:

-781.05

Dipole, Da:

3.92

IP(EA), eV:

 -10.0(0.54)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C[C@@H](CCC[C@H](C)CCCC(C)C)CCC[C@H](C)CCOC[C@@H](CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)OCC[C@@H](C)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C

DOS

IR

Vibrations