Geometry & MOs

Info

ID:

181608

PubChem CID:

76765871

Reduced:

S3N6Na7O14H27C42 (1)

Stoich.:

A3B6C7D14E27F42 (1)

Weight, g/mol:

1183.926232

ΔHf, kcal/mol:

-526.41

Dipole, Da:

18.47

IP(EA), eV:

 -5.0(-0.55)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

octasodium;4-[[3-[[3,5-bis(phenylcarbamoyl)phenyl]carbamoylamino]-5-[(2,4-disulfonatophenyl)carbamoyl]benzoyl]amino]benzene-1,3-disulfonate

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)S(=O)(=O)[O-])NC(=O)C2=CC(=CC(=C2)NC(=O)NC3=CC(=CC(=C3)C(=O)NC4=[C-]C=[C-]C=C4)C(=O)NC5=[C-]C=[C-]C=C5)C(=O)NC6=C(C=C(C=C6)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]

DOS

IR

Vibrations