Geometry & MOs

Info

ID:

163184

PubChem CID:

57654145

Reduced:

S6N10O18H34C37 (1)

Stoich.:

A6B10C18D34E37 (1)

Weight, g/mol:

1038.026244

ΔHf, kcal/mol:

-244.97

Dipole, Da:

4.91

IP(EA), eV:

 -7.89(-2.56)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1N)N)N=NC2=CC=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)N/N=C/4\C(=CC5=CC(=C(C(=C5C4=O)N)N=NC6=C(C=C(C=C6)S(=O)(=O)CCOSOOO)S(=O)(=O)O)SOOO)S(=O)(=O)O

DOS

IR

Vibrations