Geometry & MOs

Info

ID:

219926

PubChem CID:

85165052

Reduced:

ClN5O5C33H36 (1)

Stoich.:

AB5C5D33E36 (1)

Weight, g/mol:

617.097858

ΔHf, kcal/mol:

-139.95

Dipole, Da:

5.99

IP(EA), eV:

 -8.77(-0.7)

Spin(Sz, S2):

 None, None

Charge, e:

 0

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;perchlorate

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C(=O)OCC2C(CC(O2)N3C=NC4=C(N=C(N=C43)Cl)NC5CCCCCC5)OC(=O)C6=CC=C(C=C6)C

DOS

IR

Vibrations