disodium 3-[2-(4-{[3-({4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl}carbamoyl)-4-hydroxynaphthalen-1-yl]oxy}phenyl)diazen-1-yl]-5-acetamido-4-hydroxynaphthalene-2,7-disulfonate

• ChemBase ID: 145479
• Molecular Formular: C49H52N4Na2O12S2
• Molecular Mass: 999.06632
• Monoisotopic Mass: 998.28185369
• SMILES: CCC(C)(C)c1ccc(c(c1)C(C)(C)CC)OCCCCNC(=O)c1cc(c2ccccc2c1O)Oc1ccc(cc1)/N=N/c1c(cc2cc(cc(c2c1O)NC(=O)C)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]
• Canonical SMILES: CCC(c1cc(ccc1OCCCCNC(=O)c1cc(Oc2ccc(cc2)/N=N/c2c(O)c3c(NC(=O)C)cc(cc3cc2S(=O)(=O)[O-])S(=O)(=O)[O-])c2c(c1O)cccc2)C(CC)(C)C)(C)C.[Na+].[Na+]
• InChI: InChI=1S/C49H54N4O12S2.2Na/c1-8-48(4,5)31-16-21-40(38(26-31)49(6,7)9-2)64-23-13-12-22-50-47(57)37-28-41(35-14-10-11-15-36(35)45(37)55)65-33-19-17-32(18-20-33)52-53-44-42(67(61,62)63)25-30-24-34(66(58,59)60)27-39(51-29(3)54)43(30)46(44)56;;/h10-11,14-21,24-28,55-56H,8-9,12-13,22-23H2,1-7H3,(H,50,57)(H,51,54)(H,58,59,60)(H,61,62,63);;/q;2*+1/p-2
• InChIKey: MVIBIOVQVNUAFO-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 3-[2-(4-{[3-({4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl}carbamoyl)-4-hydroxynaphthalen-1-yl]oxy}phenyl)diazen-1-yl]-5-acetamido-4-hydroxynaphthalene-2,7-disulfonate
• IUPAC Traditional name: disodium 3-[2-(4-{[3-({4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl}carbamoyl)-4-hydroxynaphthalen-1-yl]oxy}phenyl)diazen-1-yl]-5-acetamido-4-hydroxynaphthalene-2,7-disulfonate
• Synonyms: 5-Acetamido-3-[4-[3-[4-(2,4-di-tert-pentylphenoxy)butylcarbamoyl]-4-hydroxy-1-naphthoxy]phenylazo]-4-hydroxy-2,7-naphthalenedisulfonic acid disodium salt

Database IDs

• CAS Number: 63059-47-2
• MDL Number: MFCD00142639
• PubChem SID: 24864052; 162239684
• PubChem CID: 6454504

CALCULATED PROPERTIES

• Acid pKa: -2.9617212
• H Acceptors: 13
• H Donor: 4
• LogD (pH = 5.5): 6.0189795
• LogD (pH = 7.4): 5.7873607
• Log P: 6.714659
• Molar Refractivity: 257.9157 cm^3
• Polarizability: 100.71312 Å^3
• Polar Surface Area: 256.24 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)
• Absorption Wavelength: λmax 554 nm (2nd); λmax-524 nm

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Compostion: Dye content, 90%
• Linear Formula: [C2H5C(CH3)2]2C6H3O(CH2)4NHCOC10H5(OH)OC6H4N=NC10H3(NHCOCH3)(OH)(SO3Na)2

DETAILS

Sigma Aldrich - 385840

Packaging
1 g in glass bottle