CAS 19381-50-1|tripotassium tris({[1-(oxidoimino)-6-sulfonatonaphthalen-2-ylidene]-$l^{3}-oxy})irontris(ylium)|trisodium tris({[1-(oxidoimino)-6-sulfonato-1,2-dihydronaphthalen-2-ylidene]-$l^{3}-oxy...

General Information

Structure

Molecular Formula

C₃₀H₁₅FeN₃Na₃O₁₅S₃

Molecular Mass

878.46051

Exact Mass

877.87077514

Charge

InChI

InChI=1S/3C10H7NO5S.Fe.3Na/c3*12-9-4-1-6-5-7(17(14,15)16)2-3-8(6)10(9)11-13;;;;/h3*1-5,13H,(H,14,15,16);;;;/q;;;+3;3*+1/p-6

InChIKey

ZHHKVLCBIBQGKO-UHFFFAOYSA-H

Canonic Smiles

[O-]/N=C/1\C(=[O]\[Fe+3](/[O]=C/2\C=Cc3c(\C2=N\[O-])ccc(c3)S(=O)(=O)[O-])/[O]=C/2\C=Cc3c(\C2=N\[O-])ccc(c3)S(=O)(=O)[O-])\C=Cc2c1ccc(c2)S(=O)(=O)[O-].[Na+].[Na+].[Na+]

Isomeric Smiles

[Na+].[Na+].[Na+].[O-]/N=C/1\C(=[O]\[Fe+3](/[O]=C/2\C=Cc3cc(ccc3\C2=N\[O-])S(=O)(=O)[O-])/[O]=C/2\C=Cc3cc(ccc3\C2=N\[O-])S(=O)(=O)[O-])\C=Cc2cc(ccc12)S(=O)(=O)[O-]

Calculated Properties

JChem

H Acceptors

H Donor

Molar Refractivity

210.1134

Polar Surface Area

380.28

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source