Geometry & MOs

Info

ID:

27913

PubChem CID:

824127

Reduced:

BrNC15H15 (1)

Stoich.:

ABC15D15 (1)

Weight, g/mol:

302.05444

ΔHf, kcal/mol:

58.31

Dipole, Da:

5.97

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.378432

Charge, e:

 1

Chem-info

IUPAC name:

4-[(E)-2-(4-bromophenyl)ethenyl]-1-propan-2-ylpyridin-1-ium

Drug info:

PubChemData

Smile

CC[N+]1=CC=C(C=C1)C=CC2=CC=C(C=C2)Br

DOS

IR

Vibrations