trisodium 5-acetamido-4-hydroxy-3-(2-{2-hydroxy-5-[2-(sulfonatooxy)ethanesulfonyl]phenyl}diazen-1-yl)naphthalene-2,7-disulfonate

• ChemBase ID: 158605
• Molecular Formular: C20H16N3Na3O15S4
• Molecular Mass: 735.58145
• Monoisotopic Mass: 734.91573367
• SMILES: CC(=O)Nc1cc(cc2c1c(c(c(c2)S(=O)(=O)[O-])/N=N/c1cc(ccc1O)S(=O)(=O)CCOS(=O)(=O)[O-])O)S(=O)(=O)[O-].[Na+].[Na+].[Na+]
• Canonical SMILES: CC(=O)Nc1cc(cc2c1c(O)c(c(c2)S(=O)(=O)[O-])/N=N/c1cc(ccc1O)S(=O)(=O)CCOS(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C20H19N3O15S4.3Na/c1-10(24)21-15-9-13(40(29,30)31)6-11-7-17(41(32,33)34)19(20(26)18(11)15)23-22-14-8-12(2-3-16(14)25)39(27,28)5-4-38-42(35,36)37;;;/h2-3,6-9,25-26H,4-5H2,1H3,(H,21,24)(H,29,30,31)(H,32,33,34)(H,35,36,37);;;/q;3*+1/p-3
• InChIKey: UBTDYBUJBRAYEZ-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: trisodium 5-acetamido-4-hydroxy-3-(2-{2-hydroxy-5-[2-(sulfonatooxy)ethanesulfonyl]phenyl}diazen-1-yl)naphthalene-2,7-disulfonate
• IUPAC Traditional name: trisodium 5-acetamido-4-hydroxy-3-(2-{2-hydroxy-5-[2-(sulfonatooxy)ethanesulfonyl]phenyl}diazen-1-yl)naphthalene-2,7-disulfonate
• Synonyms: Reactive Violet 5; Remazol Brilliant Violet 5R

Database IDs

• CAS Number: 12226-38-9
• EC Number: 235-434-1
• MDL Number: MFCD00070327
• PubChem SID: 24899384; 162252741
• PubChem CID: 71312662
• Color Index Number: 18097

CALCULATED PROPERTIES

• Acid pKa: -3.314999
• H Acceptors: 16
• H Donor: 3
• LogD (pH = 5.5): -6.4403954
• LogD (pH = 7.4): -7.2100787
• Log P: -5.8189626
• Molar Refractivity: 143.323 cm^3
• Polarizability: 57.770546 Å^3
• Polar Surface Area: 309.25 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter