Geometry & MOs

Info

ID:

228565

PubChem CID:

87565302

Reduced:

NOC9H18 (1)

Stoich.:

ABC9D18 (1)

Weight, g/mol:

299.119129

ΔHf, kcal/mol:

-28.41

Dipole, Da:

4.05

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.750791

Charge, e:

 0

Chem-info

IUPAC name:

1-ethylpiperidin-1-ium-4-one;4-methylbenzenesulfonate

Drug info:

PubChemData

Smile

CC[N+]1(CCC(=O)CC1)CC

DOS

IR

Vibrations