Geometry & MOs

Info

ID:	27914
PubChem CID:	824132
Reduced:	BrNC16H17 (1)
Stoich.:	ABC16D17 (1)
Weight, g/mol:	256.133754
ΔH_f, kcal/mol:	51.58
Dipole, Da:	6.37
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.365016
Charge, e:	1

Chem-info

IUPAC name:

4-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]-1-methylpyridin-1-ium

Drug info:

PubChemData

Smile

CC(C)[N+]1=CC=C(C=C1)/C=C/C2=CC=C(C=C2)Br

DOS

IR

Vibrations