Geometry & MOs

Info

ID:	401381
PubChem CID:	135051105
Reduced:	OSN3C15H18 (1)
Stoich.:	ABC3D15E18 (1)
Weight, g/mol:	317.07791
ΔH_f, kcal/mol:	29.75
Dipole, Da:	4.42
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.763938
Charge, e:	0

Chem-info

IUPAC name:

2-methyl-2-[(2-methylphenyl)methyl]-1,3-dihydroisoindol-2-ium;bromide

Drug info:

PubChemData

Smile

CC(=[N+]1CCOCC1)S/C(=C(/C2=CC=CC=C2)\N)/C#N

DOS

IR

Vibrations