disodium 4-[(E,E)-N-[(4-iodophenyl)imino]-N'-[(4-nitrophenyl)amino]carbamimidoyl]benzene-1,3-disulfonate

• ChemBase ID: 171691
• Molecular Formular: C19H12IN5Na2O8S2
• Molecular Mass: 675.34129
• Monoisotopic Mass: 674.89674093
• SMILES: c1(N/N=C(/N=N/c2ccc(cc2)I)\c2c(cc(cc2)S(=O)(=O)[O-])S(=O)(=O)[O-])ccc(cc1)[N+](=O)[O-].[Na+].[Na+]
• Canonical SMILES: Ic1ccc(cc1)/N=N/C(=N/Nc1ccc(cc1)[N+](=O)[O-])/c1ccc(cc1S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C19H14IN5O8S2.2Na/c20-12-1-3-13(4-2-12)21-23-19(24-22-14-5-7-15(8-6-14)25(26)27)17-10-9-16(34(28,29)30)11-18(17)35(31,32)33;;/h1-11,22H,(H,28,29,30)(H,31,32,33);;/q;2*+1/p-2/b23-21+,24-19+
• InChIKey: QMVUNMLRBOBHRR-YTORBVCASA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 4-[(E,E)-N-[(4-iodophenyl)imino]-N'-[(4-nitrophenyl)amino]carbamimidoyl]benzene-1,3-disulfonate
• IUPAC Traditional name: disodium 4-[(E,E)-N-[(4-iodophenyl)imino]-N'-[(4-nitrophenyl)amino]carbamimidoyl]benzene-1,3-disulfonate
• Synonyms: 4-[[2-(4-Iodophenyl)diazenyl][2-(4-nitrophenyl)hydrazinylidene]methyl]-1,3-benzenedisulfonic Acid Sodium Salt; 4-[1-(4-Iodophenyl)-5-(4-nitrophenyl)-formaz-3-yl]-1,3-benzene Disulfonate, Disodium Salt

Database IDs

• CAS Number: 150849-53-9
• PubChem SID: 164227601
• PubChem CID: 71749514

CALCULATED PROPERTIES

• Acid pKa: -3.4366026
• H Acceptors: 12
• H Donor: 1
• LogD (pH = 5.5): 0.1770249
• LogD (pH = 7.4): 0.11203647
• Log P: 1.2624221
• Molar Refractivity: 135.3514 cm^3
• Polarizability: 51.2817 Å^3
• Polar Surface Area: 209.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Hot Ethanol; Hot Methanol
• Apperance: Red Brick
• Melting Point: 290-292°C

REFERENCES

• Ishiyama, M. et al.: Chem. Pharm. Bull. 41(6)
• 1118-1122 (1993)