Geometry & MOs

Info

ID:	85647
PubChem CID:	49877849
Reduced:	ON7H11C12 (1)
Stoich.:	AB7C11D12 (1)
Weight, g/mol:	670.129972
ΔH_f, kcal/mol:	109.89
Dipole, Da:	3.76
IP(EA), eV:	-9.15(-1.22)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(2Z)-5-methyl-2-[(2E)-2-[[5-phenyl-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)/C(=C\NNC(=O)C3=NC(=NN3)N)/C=N2

DOS

IR

Vibrations