trisodium tris({[1-(oxidoimino)-6-sulfonato-1,2-dihydronaphthalen-2-ylidene]-$l^{3}-oxy})irontris(ylium)

• ChemBase ID: 109589
• Molecular Formular: C30H15FeN3Na3O15S3
• Molecular Mass: 878.46051
• Monoisotopic Mass: 877.87077514
• 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-]
• Canonical 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+]
• 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

NAMES AND DATABASE IDS

Names

• IUPAC name: trisodium tris({[1-(oxidoimino)-6-sulfonato-1,2-dihydronaphthalen-2-ylidene]-$l^{3}-oxy})irontris(ylium)
• IUPAC Traditional name: tripotassium tris({[1-(oxidoimino)-6-sulfonatonaphthalen-2-ylidene]-$l^{3}-oxy})irontris(ylium)
• Synonyms: NAPHTHOL GREEN B

Database IDs

• CAS Number: 19381-50-1
• EC Number: 243-010-2
• PubChem SID: 162095309
• PubChem CID: 6364525

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• Molar Refractivity: 210.1134 cm^3
• Polar Surface Area: 380.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• RTECS: LJ8930000
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: R:36/37/38
• Safety Statements: S:20-25-26-37/39