Geometry & MOs

Info

ID:	15956
PubChem CID:	456383
Reduced:	BrN4H22C23 (1)
Stoich.:	AB4C22D23 (1)
Weight, g/mol:	433.10278
ΔH_f, kcal/mol:	117.77
Dipole, Da:	2.27
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.471563
Charge, e:	1

Chem-info

IUPAC name:

6-bromo-3-[1,3-dimethyl-4-(1-methylindol-3-yl)imidazol-1-ium-2-yl]-1-methylindole

Drug info:

PubChemData

Smile

CN1C=C(C2=CC=CC=C21)C3=C[N+](=C(N3C)C4=CN(C5=C4C=CC(=C5)Br)C)C

DOS

IR

Vibrations