Geometry & MOs

Info

ID:

14509

PubChem CID:

413415

Reduced:

S2N9O16H17C28 (1)

Stoich.:

A2B9C16D17E28 (1)

Weight, g/mol:

799.023468

ΔHf, kcal/mol:

-128.05

Dipole, Da:

3.03

IP(EA), eV:

 -9.27(-3.08)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

8-[[3-[[3-(dihydroxyamino)-5-[hydroxy(oxo)azaniumyl]-6-oxocyclohexa-2,4-dien-1-ylidene]hydrazinylidene]-5-[(4-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohexen-1-yl]diazenyl]-3,6-disulfonaphthalen-1-olate

Drug info:

PubChemData

Smile

C1=CC(=CC=C1NN=C2C(=O)C(=CC(=NN=C3C=C(C=C(C3=O)[N+](=O)O)N(O)O)C2=O)N=NC4=C5C(=CC(=C4)S(=O)(=O)O)C=C(C=C5[O-])S(=O)(=O)O)[N+](=O)[O-]

DOS

IR

Vibrations