Geometry & MOs

Info

ID:	144063
PubChem CID:	53306807
Reduced:	BrSN2O2H21C23 (1)
Stoich.:	ABC2D2E21F23 (1)
Weight, g/mol:	585.16747
ΔH_f, kcal/mol:	-2.09
Dipole, Da:	8.44
IP(EA), eV:	-8.76(-0.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N,N-diethyl-4-[(2Z)-2-[(E)-3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]butan-1-amine;iodide

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)[C@@H](C2=CNC3=C2C=C(C=C3)Br)NS(=O)(=O)C4=CC=C(C=C4)C

DOS

IR

Vibrations