Geometry & MOs

Info

ID:

392746

PubChem CID:

135017836

Reduced:

N2O9H32C33 (2)

Stoich.:

A2B9C32D33 (2)

Weight, g/mol:

744.133987

ΔHf, kcal/mol:

-369.28

Dipole, Da:

41.82

IP(EA), eV:

 -5.52(-3.92)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

11-diazonio-3-[(1R,2S,3R)-11-diazonio-2-ethyl-1,2,5,9-tetrahydroxy-10-oxido-4,6-dioxo-1,3-dihydrobenzo[b]fluoren-3-yl]-2-ethyl-4,5,9,10-tetrahydroxy-6-oxobenzo[h]fluoren-1-olate

Drug info:

PubChemData

Smile

CC[C@@]12[C@@H](C3=C(C4=C(C5=C(C=CC(=C5C(=O)C4=C3C(=O)C1C6C(=O)C7=C8C(=C(C9=C(C=CC(=C9C8=O)OCOC)OCOC)O)C(=C7[C@@H]1[C@]6(O[C@H](O1)C1=C(C=C(C=C1C)C)C)CC)[N+]#N)OCOC)OCOC)O)[N+]#N)O[C@@H](O2)C1=C(C=C(C=C1C)C)C

DOS

IR

Vibrations