Geometry & MOs

Info

ID:

47301

PubChem CID:

10531331

Reduced:

O15C26H30 (1)

Stoich.:

A15B26C30 (1)

Weight, g/mol:

582.159808

ΔHf, kcal/mol:

-601.21

Dipole, Da:

5.92

IP(EA), eV:

 -9.02(-0.5)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

diethyl 2,6-dimethyl-4-[(E)-2-phenylethenyl]pyridin-1-ium-3,5-dicarboxylate;2,4,6-trinitrophenolate

Drug info:

PubChemData

Smile

C1[C@H]([C@H]([C@@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O)O

DOS

IR

Vibrations