Geometry & MOs

Info

ID:

144364

PubChem CID:

53356479

Reduced:

BrNS2O4C17H20 (1)

Stoich.:

ABC2D4E17F20 (1)

Weight, g/mol:

1281.32665

ΔHf, kcal/mol:

-119.68

Dipole, Da:

7.31

IP(EA), eV:

 -8.64(-0.33)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[(E)-2-[12-[(E)-2-[3,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]-2,2-difluoro-5,11-diiodo-8-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-6,10-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl]ethenyl]-N,N-dimethylaniline

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)N[C@@H](CBr)[C@H](CS(=O)C2=CC=CC=C2)O

DOS

IR

Vibrations