Geometry & MOs

Info

ID:	2062
PubChem CID:	5695
Reduced:	N3Na3S3H8O14C17 (1)
Stoich.:	A3B3C3D8E14F17 (1)
Weight, g/mol:	642.886148
ΔH_f, kcal/mol:	-559.27
Dipole, Da:	7.53
IP(EA), eV:	-9.34(-2.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

trisodium;8-[(3,5-dinitrobenzoyl)amino]naphthalene-1,3,5-trisulfonate

Drug info:

PubChemData

Smile

C1=CC(=C2C=C(C=C(C2=C1NC(=O)C3=CC(=CC(=C3)[N+](=O)[O-])[N+](=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]

DOS

IR

Vibrations