Geometry & MOs

Info

ID:	146550
PubChem CID:	53704446
Reduced:	ON2C12H14 (2)
Stoich.:	AB2C12D14 (2)
Weight, g/mol:	519.087081
ΔH_f, kcal/mol:	11.22
Dipole, Da:	4.11
IP(EA), eV:	-8.9(-0.77)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

3-[2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid

Drug info:

PubChemData

Smile

CCN(CC)CCNC(=O)COC1=CC=CC(=C1)N2C3=C(CC4=CC=CC=C43)C=N2

DOS

IR

Vibrations