disodium 4-[(E,Z)-N'-[(2,4-dinitrophenyl)amino]-N-[(4-iodophenyl)imino]carbamimidoyl]benzene-1,3-disulfonate

• ChemBase ID: 171689
• Molecular Formular: C19H11IN6Na2O10S2
• Molecular Mass: 720.33885
• Monoisotopic Mass: 719.88181914
• SMILES: c1(ccc(c(c1)S(=O)(=O)[O-])/C(=N/Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])/N=N/c1ccc(cc1)I)S(=O)(=O)[O-].[Na+].[Na+]
• Canonical SMILES: Ic1ccc(cc1)/N=N/C(=N\Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])/c1ccc(cc1S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C19H13IN6O10S2.2Na/c20-11-1-3-12(4-2-11)21-23-19(15-7-6-14(37(31,32)33)10-18(15)38(34,35)36)24-22-16-8-5-13(25(27)28)9-17(16)26(29)30;;/h1-10,22H,(H,31,32,33)(H,34,35,36);;/q;2*+1/p-2/b23-21+,24-19-
• InChIKey: JYPHADLINJTJEY-GBWPYVIOSA-L

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 161617-44-3
• PubChem SID: 164227599
• PubChem CID: 71749513

CALCULATED PROPERTIES

• Acid pKa: -3.592174
• H Acceptors: 14
• H Donor: 1
• LogD (pH = 5.5): 0.7282956
• LogD (pH = 7.4): 0.5036288
• Log P: 1.8061152
• Molar Refractivity: 142.6761 cm^3
• Polarizability: 53.383827 Å^3
• Polar Surface Area: 255.15 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO; Water
• Apperance: Brown-Red Solid
• Melting Point: >300°C