Geometry & MOs

Info

ID:

144861

PubChem CID:

53425609

Reduced:

IN2O2S2C30H35 (1)

Stoich.:

AB2C2D2E30F35 (1)

Weight, g/mol:

519.213996

ΔHf, kcal/mol:

3.43

Dipole, Da:

21.6

IP(EA), eV:

 -6.63(-1.48)

Spin(Sz, S2):

 None, None

Charge, e:

 1

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

Drug info:

PubChemData

Smile

CCN1C2=C(C=CC(=C2)OC)SC1=CC3=CC(=CC4=[N+](C5=C(S4)C=CC(=C5)OC)CC)CC(C3)(C)C.[I-]

DOS

IR

Vibrations