Geometry & MOs

Info

ID:	340834
PubChem CID:	127263269
Reduced:	BrN3O6C22H28 (1)
Stoich.:	AB3C6D22E28 (1)
Weight, g/mol:	430.197811
ΔH_f, kcal/mol:	-47.54
Dipole, Da:	29.21
IP(EA), eV:	-6.1(-2.73)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

8-(2,4-dimethylpyridin-1-ium-1-yl)octyl 3,5-dinitrobenzoate

Drug info:

PubChemData

Smile

CC1=CC(=[N+](C=C1)CCCCCCCCOC(=O)C2=CC(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-])C.[Br-]

DOS

IR

Vibrations