Geometry & MOs

Info

ID:	219927
PubChem CID:	85165053
Reduced:	ClNS3O8C26H32 (1)
Stoich.:	ABC3D8E26F32 (1)
Weight, g/mol:	518.149347
ΔH_f, kcal/mol:	-94.49
Dipole, Da:	11.64
IP(EA), eV:	-8.46(-2.42)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C[N+]1=C(SC2=CC=CC=C21)C=CC3=CC4=C(C=C3)OCCSCCOCCOCCSCCO4.[O-]Cl(=O)(=O)=O

DOS

IR

Vibrations