Geometry & MOs

Info

ID:

40801

PubChem CID:

8144718

Reduced:

O2N3C19H28 (1)

Stoich.:

A2B3C19D28 (1)

Weight, g/mol:

326.175619

ΔHf, kcal/mol:

-62.66

Dipole, Da:

1.94

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.759084

Charge, e:

 1

Chem-info

IUPAC name:

6-[(4-benzylpiperidin-1-ium-1-yl)methyl]-1,3-benzodioxol-5-ol

Drug info:

PubChemData

Smile

CCC[C@H]1C(=O)N(C(=O)N1)C[NH+]2CCC(CC2)CC3=CC=CC=C3

DOS

IR

Vibrations