Geometry & MOs

Info

ID:	160840
PubChem CID:	57389950
Reduced:	N2C26H27 (1)
Stoich.:	A2B26C27 (1)
Weight, g/mol:	320.07208
ΔH_f, kcal/mol:	74.41
Dipole, Da:	1.13
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.120601
Charge, e:	1

Chem-info

IUPAC name:

1-methyl-3-[4-(trifluoromethyl)phenyl]sulfanylquinolin-1-ium

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)CCCCC[N+]2=CC(=CC3=CC=CC=C32)NC4=CC=CC=C4

DOS

IR

Vibrations