Geometry & MOs

Info

ID:

7196

PubChem CID:

71505

Reduced:

N2Na2S3O18C24H34 (1)

Stoich.:

A2B2C3D18E24F34 (1)

Weight, g/mol:

780.076414

ΔHf, kcal/mol:

-860.72

Dipole, Da:

15.54

IP(EA), eV:

 -8.85(-0.63)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

disodium;(1S,2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-[4-[4-[[(1S,2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-sulfonatohexyl]amino]phenyl]sulfonylanilino]hexane-1-sulfonate

Drug info:

PubChemData

Smile

C1=CC(=CC=C1N[C@H]([C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)S(=O)(=O)[O-])S(=O)(=O)C2=CC=C(C=C2)N[C@H]([C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)S(=O)(=O)[O-].[Na+].[Na+]

DOS

IR

Vibrations