sodium 3-(2,4-dinitrophenyl)-5-(2,4-disulfonatophenyl)-2-(4-iodophenyl)-3H-1,2λ5,3,4-tetrazol-2-ylium

• ChemBase ID: 156311
• Molecular Formular: C19H10IN6NaO10S2
• Molecular Mass: 696.34114
• Monoisotopic Mass: 695.88422483
• SMILES: c1cc(ccc1[n+]1nc(nn1c1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])c1ccc(cc1S(=O)(=O)[O-])S(=O)(=O)[O-])I.[Na+]
• Canonical SMILES: Ic1ccc(cc1)[n+]1nc(nn1c1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])c1ccc(cc1S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C19H11IN6O10S2.Na/c20-11-1-3-12(4-2-11)23-21-19(15-7-6-14(37(31,32)33)10-18(15)38(34,35)36)22-24(23)16-8-5-13(25(27)28)9-17(16)26(29)30;/h1-10H,(H-,31,32,33,34,35,36);/q;+1/p-1
• InChIKey: LKVNWZJLLRMMAS-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 3-(2,4-dinitrophenyl)-5-(2,4-disulfonatophenyl)-2-(4-iodophenyl)-3H-1,2λ^5,3,4-tetrazol-2-ylium
• IUPAC Traditional name: sodium 3-(2,4-dinitrophenyl)-5-(2,4-disulfonatophenyl)-2-(4-iodophenyl)-1,2λ^5,3,4-tetrazol-2-ylium
• Synonyms: 2-(4-Iodophenyl)-3-(2,4-dinitrophenyl)-5-phenyl-2H-tetrazolium-2′,4′-disulfonate sodium salt; IPB; 4-[3-(4-Iodophenyl)-2-(2,4-dinitrophenyl)-2H-5-tetrazolio]-1,3-benzenedisulfonate sodium salt

Database IDs

• CAS Number: 161617-45-4
• MDL Number: MFCD01075080
• PubChem SID: 24889374; 162250449
• PubChem CID: 9810247

CALCULATED PROPERTIES

• Acid pKa: -3.4395645
• H Acceptors: 12
• H Donor: 0
• LogD (pH = 5.5): 1.0640268
• LogD (pH = 7.4): 1.0640259
• Log P: 1.3151965
• Molar Refractivity: 171.3165 cm^3
• Polarizability: 54.760437 Å^3
• Polar Surface Area: 240.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥90% (HPLC)
• Empirical Formula (Hill Notation): C19H10IN6NaO10S2