Geometry & MOs

Info

ID:	51964
PubChem CID:	12014735
Reduced:	BrN2H12C15 (1)
Stoich.:	AB2C12D15 (1)
Weight, g/mol:	467.99239
ΔH_f, kcal/mol:	108.48
Dipole, Da:	4.48
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.715287
Charge, e:	0

Chem-info

IUPAC name:

N-(4-chlorophenyl)-N-methyl-2-(4-methylphenyl)sulfanylpyridin-1-ium-1-amine;iodide

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C=CC=[N+]2NC3=CC=C(C=C3)Br

DOS

IR

Vibrations