Geometry & MOs

Info

ID:	170094
PubChem CID:	75196195
Reduced:	SN2H23C25 (1)
Stoich.:	AB2C23D25 (1)
Weight, g/mol:	347.158195
ΔH_f, kcal/mol:	86.02
Dipole, Da:	3.46
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.500152
Charge, e:	1

Chem-info

IUPAC name:

2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-3,5-dimethyl-1,3-benzothiazole

Drug info:

PubChemData

Smile

CCN1C2=C(C3=CC=CC=C3C(=C2)C)SC1=CC4=[N+](C5=CC=CC=C5C=C4)C

DOS

IR

Vibrations