Geometry & MOs

Info

ID:

312841

PubChem CID:

126609117

Reduced:

N2C8H15 (1)

Stoich.:

A2B8C15 (1)

Weight, g/mol:

181.170474

ΔHf, kcal/mol:

22.83

Dipole, Da:

3.11

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.779922

Charge, e:

 1

Chem-info

IUPAC name:

2-[2-(2,2-dimethylpropyl)-3H-pyrrol-1-ium-1-yl]ethanamine

Drug info:

PubChemData

Smile

CCC1=[N+](C=CC1)CCN

DOS

IR

Vibrations