Geometry & MOs

Info

ID:	54734
PubChem CID:	17389174
Reduced:	BrO4N7H14C18 (1)
Stoich.:	AB4C7D14E18 (1)
Weight, g/mol:	536.0453
ΔH_f, kcal/mol:	67.18
Dipole, Da:	8.94
IP(EA), eV:	-9.29(-2.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2Z)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-5-methoxy-1,3-benzothiazole;iodide

Drug info:

PubChemData

Smile

C/C(=N/NC(=O)C1=NC=NN1)/C2=CC=C(C=C2)N/C=C\3/C=C(C=C(C3=O)[N+](=O)[O-])Br

DOS

IR

Vibrations