Geometry & MOs

Info

ID:

180414

PubChem CID:

76629025

Reduced:

NaSN3O4C11H12 (4)

Stoich.:

ABC3D4E11F12 (4)

Weight, g/mol:

1132.250708

ΔHf, kcal/mol:

-605.09

Dipole, Da:

50.29

IP(EA), eV:

 -6.06(-1.76)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-[[4-[bis(2-hydroxypropyl)amino]-6-(4-sulfinooxyanilino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-[bis(2-hydroxypropyl)amino]-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid

Drug info:

PubChemData

Smile

CC(CN(CC(C)O)C1=NC(=NC(=N1)NC2=CC(=C(C=C2)C=CC3=C(C=C(C=C3)NC4=NC(=NC(=N4)NC5=CC=C(C=C5)OS(=O)[O-])N(CC(C)O)CC(C)O)S(=O)(=O)[O-])SOO[O-])NC6=CC=C(C=C6)S(=O)(=O)[O-])O.[Na+].[Na+].[Na+].[Na+]

DOS

IR

Vibrations