Geometry & MOs

Info

ID:	4008
PubChem CID:	10579
Reduced:	N2S2C23H23 (1)
Stoich.:	A2B2C23D23 (1)
Weight, g/mol:	391.130266
ΔH_f, kcal/mol:	85.79
Dipole, Da:	3.09
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.624045
Charge, e:	1

Chem-info

IUPAC name:

3-ethyl-2-[5-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-1,3-benzothiazole

Drug info:

PubChemData

Smile

CCN1C2=CC=CC=C2SC1=CC=CC=CC3=[N+](C4=CC=CC=C4S3)CC

DOS

IR

Vibrations