Geometry & MOs

Info

ID:

220677

PubChem CID:

85202580

Reduced:

ION3S3C28H32 (1)

Stoich.:

ABC3D3E28F32 (1)

Weight, g/mol:

572.231813

ΔHf, kcal/mol:

75.57

Dipole, Da:

25.38

IP(EA), eV:

 -5.64(-2.12)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

5-[2-[2-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]pentanoic acid

Drug info:

PubChemData

Smile

CCCCN1C2=C(C3=CC=CC=C3C=C2)SC1=CC4=[N+](C(=O)C(=CC=C5N(CCS5)CC)S4)CC.[I-]

DOS

IR

Vibrations