Geometry & MOs

Info

ID:

320168

PubChem CID:

126658519

Reduced:

ClON5C25H28 (1)

Stoich.:

ABC5D25E28 (1)

Weight, g/mol:

2617.476385

ΔHf, kcal/mol:

94.23

Dipole, Da:

5.4

IP(EA), eV:

-8.97(-1.37)

Spin(Sz, S2):

None, None

Charge, e:

0

Chem-info

IUPAC name:

2-[[4-[[4-[4-[4,6-bis[5-(2-hydroxyethoxy)-2-(3-hydroxypropoxy)-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]-6-[5-(2-hydroxyethoxy)-2-(3-hydroxypropoxy)-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-2-(2-hydroxyethoxy)-5-(3-hydroxypropoxy)phenyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid

Drug info:

PubChemData

Smile

C1CCC(CC1)CNCC2=CC(=C(C=C2)OC3=NN4C(=NN=C4Cl)C=C3)C5CC=CC=C5

DOS

IR

Vibrations