disodium 3-[2-(4-aminophenyl)diazen-1-yl]-4,5-dihydroxynaphthalene-2,7-disulfonate

• ChemBase ID: 109513
• Molecular Formular: C16H11N3Na2O8S2
• Molecular Mass: 483.38338
• Monoisotopic Mass: 482.97829489
• SMILES: [Na+].[Na+].Nc1ccc(cc1)/N=N/c1c(O)c2c(cc(cc2O)S(=O)(=O)[O-])cc1S(=O)(=O)[O-]
• Canonical SMILES: Nc1ccc(cc1)/N=N/c1c(O)c2c(O)cc(cc2cc1S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C16H13N3O8S2.2Na/c17-9-1-3-10(4-2-9)18-19-15-13(29(25,26)27)6-8-5-11(28(22,23)24)7-12(20)14(8)16(15)21;;/h1-7,20-21H,17H2,(H,22,23,24)(H,25,26,27);;/q;2*+1/p-2
• InChIKey: BBWPEJUNPNPWJI-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 3-[2-(4-aminophenyl)diazen-1-yl]-4,5-dihydroxynaphthalene-2,7-disulfonate
• IUPAC Traditional name: dipotassium 3-[2-(4-aminophenyl)diazen-1-yl]-4,5-dihydroxynaphthalene-2,7-disulfonate
• Synonyms: ACID VIOLET

Database IDs

• CAS Number: 1681-60-3
• EC Number: 216-859-1
• PubChem SID: 162095223
• PubChem CID: 5464520

CALCULATED PROPERTIES

• Acid pKa: -3.0888567
• H Acceptors: 11
• H Donor: 3
• LogD (pH = 5.5): -2.3472788
• LogD (pH = 7.4): -2.6822605
• Log P: 0.1181688
• Molar Refractivity: 104.491 cm^3
• Polarizability: 40.574673 Å^3
• Polar Surface Area: 205.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05211380

MP Biomedicals Rare Chemical collection