Geometry & MOs

Info

ID:

167332

PubChem CID:

74810075

Reduced:

SO3N4C21H29 (1)

Stoich.:

AB3C4D21E29 (1)

Weight, g/mol:

386.211353

ΔHf, kcal/mol:

-59.6

Dipole, Da:

4.97

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.912379

Charge, e:

 1

Chem-info

IUPAC name:

ethyl 1-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperidin-1-ium-2-carboxylate

Drug info:

PubChemData

Smile

CC1=C(NC2=CC=CC=C12)C[NH+](C)CC3=CN=C(N3CC4CCCO4)S(=O)(=O)C

DOS

IR

Vibrations