Geometry & MOs

Info

ID:

321111

PubChem CID:

126664911

Reduced:

N5C25H44 (1)

Stoich.:

A5B25C44 (1)

Weight, g/mol:

256.184744

ΔHf, kcal/mol:

67.83

Dipole, Da:

6.43

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.750980

Charge, e:

 1

Chem-info

IUPAC name:

2-[3-(8-aminooctyl)imidazol-3-ium-1-yl]ethanethiol

Drug info:

PubChemData

Smile

CCCCCCCCCCCC[N+]1(CCCC1)CC.C1=CC=NC=C1.C(#N)NC#N

DOS

IR

Vibrations