Geometry & MOs

Info

ID:

192014

PubChem CID:

78213673

Reduced:

N5O5C24H24 (1)

Stoich.:

A5B5C24D24 (1)

Weight, g/mol:

406.2243

ΔHf, kcal/mol:

-63.15

Dipole, Da:

5.93

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.050420

Charge, e:

 1

Chem-info

IUPAC name:

6-cyclohexyl-8-ethyl-2,4-dimethyl-7-phenyl-9aH-purino[7,8-a]imidazol-4-ium-1,3-dione

Drug info:

PubChemData

Smile

CN1C2=NC3=[N+](C2C(=O)N(C1=O)C)C=C(N3C4=CC(=C(C=C4)OC)OC)C5=CC=C(C=C5)OC

DOS

IR

Vibrations