Geometry & MOs

Info

ID:

445006

PubChem CID:

135264255

Reduced:

N7C20H32 (1)

Stoich.:

A7B20C32 (1)

Weight, g/mol:

357.203899

ΔHf, kcal/mol:

75.82

Dipole, Da:

5.47

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.256057

Charge, e:

 1

Chem-info

IUPAC name:

4-[2-(4,10-dioxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yldiazenyl)-3-methylimidazol-3-ium-1-yl]butan-1-amine

Drug info:

PubChemData

Smile

CCN1CCN(C2=C1C=CC(=C2)N=NC3=[N+](C=CN3CCCCN)C)CC

DOS

IR

Vibrations