Geometry & MOs

Info

ID:	165215
PubChem CID:	74519617
Reduced:	NS3O5C23H23 (1)
Stoich.:	AB3C5D23E23 (1)
Weight, g/mol:	490.081661
ΔH_f, kcal/mol:	-99.0
Dipole, Da:	5.19
IP(EA), eV:	-7.48(-0.97)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

3-[2-[2-(4-ethoxyphenyl)ethenyl]-5-methoxythieno[2,3-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid

Drug info:

PubChemData

Smile

CCOC1=CC=C(C=C1)C=CC2=[N+](C3=C(S2)C=C(C4=C3SC=C4)OC)CCCS(=O)(=O)[O-]

DOS

IR

Vibrations