Geometry & MOs

Info

ID:

430701

PubChem CID:

135170767

Reduced:

ClSN3O4C18H20 (1)

Stoich.:

ABC3D4E18F20 (1)

Weight, g/mol:

627.391031

ΔHf, kcal/mol:

-101.47

Dipole, Da:

4.37

IP(EA), eV:

 -8.53(-0.78)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

2-[4-[(E)-2-[1-[4-[[(1Z,3Z)-3-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]penta-1,3-dienyl]amino]butyl]pyridin-1-ium-4-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol

Drug info:

PubChemData

Smile

CN(C1=CC2=C(N=C1)OCCN(C2)C(=O)CO)SC3=C(C=CC(=C3)Cl)OC

DOS

IR

Vibrations