Geometry & MOs

Info

ID:

180141

PubChem CID:

76584155

Reduced:

S5N10O16C41H42 (1)

Stoich.:

A5B10C16D41E42 (1)

Weight, g/mol:

1038.026244

ΔHf, kcal/mol:

-147.62

Dipole, Da:

10.43

IP(EA), eV:

 -8.11(-2.61)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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-1-sulfonic acid

Drug info:

PubChemData

Smile

CCN(CC)C1=C(C=C(C(=C1)N)N=NC2=CC=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)N=NC4=C(C=C5C=C(C(=NNC6=CC=C(C=C6)S(=O)(=O)CCOSOOO)C(=O)C5=C4N)SOOO)S(=O)(=O)O)OC

DOS

IR

Vibrations