Geometry & MOs

Info

ID:

144860

PubChem CID:

53425608

Reduced:

IN2S2C27H29 (1)

Stoich.:

AB2C2D27E29 (1)

Weight, g/mol:

646.11847

ΔHf, kcal/mol:

77.9

Dipole, Da:

7.52

IP(EA), eV:

 -7.84(-0.92)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-ethyl-2-[[3-[(3-ethyl-5-methoxy-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-5-methoxy-1,3-benzothiazole;iodide

Drug info:

PubChemData

Smile

CCN1C2=CC=CC=C2SC1=CC3=CC(=CC4=[N+](C5=CC=CC=C5S4)CC)CC(C3)C.[I-]

DOS

IR

Vibrations