trisodium 4-hydroxy-5-{2-[4-(phenylamino)-5-sulfonatonaphthalen-1-yl]diazen-1-yl}naphthalene-2,7-disulfonate

• ChemBase ID: 106732
• Molecular Formular: C26H16N3Na3O10S3
• Molecular Mass: 695.58365
• Monoisotopic Mass: 694.96908957
• SMILES: [Na+].[Na+].[Na+].Oc1cc(cc2cc(cc(/N=N/c3c4cccc(c4c(Nc4ccccc4)cc3)S(=O)(=O)[O-])c12)S(=O)(=O)[O-])S(=O)(=O)[O-]
• Canonical SMILES: Oc1cc(cc2c1c(/N=N/c1ccc(c3c1cccc3S(=O)(=O)[O-])Nc1ccccc1)cc(c2)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C26H19N3O10S3.3Na/c30-23-14-18(41(34,35)36)12-15-11-17(40(31,32)33)13-22(25(15)23)29-28-20-9-10-21(27-16-5-2-1-3-6-16)26-19(20)7-4-8-24(26)42(37,38)39;;;/h1-14,27,30H,(H,31,32,33)(H,34,35,36)(H,37,38,39);;;/q;3*+1/p-3
• InChIKey: ADGGJQPKBDIZMT-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: trisodium 4-hydroxy-5-{2-[4-(phenylamino)-5-sulfonatonaphthalen-1-yl]diazen-1-yl}naphthalene-2,7-disulfonate
• IUPAC Traditional name: tripotassium 4-hydroxy-5-{2-[4-(phenylamino)-5-sulfonatonaphthalen-1-yl]diazen-1-yl}naphthalene-2,7-disulfonate; trisodium 4-hydroxy-5-{2-[4-(phenylamino)-5-sulfonatonaphthalen-1-yl]diazen-1-yl}naphthalene-2,7-disulfonate
• Synonyms: LUXOL FAST BLUE; Anazolene Sodium; Acid Blue 92

Database IDs

• CAS Number: 12226-74-3; 3861-73-2
• EC Number: 223-378-0
• MDL Number: MFCD00003967
• PubChem SID: 24852635; 162087221
• PubChem CID: 19731
• Color Index Number: 13390

CALCULATED PROPERTIES

• Acid pKa: -3.2396073
• H Acceptors: 13
• H Donor: 2
• LogD (pH = 5.5): -2.0970263
• LogD (pH = 7.4): -2.374379
• Log P: -0.60211617
• Molar Refractivity: 152.2469 cm^3
• Polarizability: 61.45547 Å^3
• Polar Surface Area: 228.58 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Absorption Wavelength: λmax 571 nm

Safety Information

• RTECS: QJ6300000
• German water hazard class: 3

Product Information

• Compostion: Dye content, 40%
• Empirical Formula (Hill Notation): C26H16N3Na3O10S3

DETAILS

MP Biomedicals - 05201238

MP Biomedicals Rare Chemical collection