Geometry & MOs

Info

ID:

7480

PubChem CID:

73033

Reduced:

Na3S3N7O12H28C41 (1)

Stoich.:

A3B3C7D12E28F41 (1)

Weight, g/mol:

975.065116

ΔHf, kcal/mol:

-303.82

Dipole, Da:

52.76

IP(EA), eV:

 -8.39(-2.61)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

trisodium;7-[[4-[[4-[[6-[(4-aminobenzoyl)amino]-1-hydroxy-3-sulfonatonaphthalen-2-yl]diazenyl]benzoyl]amino]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonate

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)NC(=O)C2=CC=C(C=C2)N=NC3=C(C=C4C=C(C=CC4=C3O)NC(=O)C5=CC=C(C=C5)N)S(=O)(=O)[O-])N=NC6=CC7=C(C=C(C=C7C=C6)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]

DOS

IR

Vibrations