Geometry & MOs

Info

ID:

163183

PubChem CID:

57654141

Reduced:

S4N5O15H21C25 (1)

Stoich.:

A4B5C15D21E25 (1)

Weight, g/mol:

1098.037681

ΔHf, kcal/mol:

-432.48

Dipole, Da:

7.69

IP(EA), eV:

 -9.26(-2.85)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3Z)-5-amino-3-[[4-[[4-[(2,4-diamino-5-methylphenyl)diazenyl]phenyl]sulfamoyl]phenyl]hydrazinylidene]-4-oxo-6-[[2-sulfo-4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid

Drug info:

PubChemData

Smile

C1=CC(=CC(=C1)N/N=C/2\C(=CC3=CC(=C(C(=C3C2=O)N)N=NC4=CC=C(C=C4)S(=O)(=O)CCOS(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)C(=O)O

DOS

IR

Vibrations