trisodium 4-[(E)-2-{1-hydroxy-6-[({5-hydroxy-6-[(E)-2-phenyldiazen-1-yl]-7-sulfonatonaphthalen-2-yl}carbamoyl)amino]-3-sulfonatonaphthalen-2-yl}diazen-1-yl]benzoate

• ChemBase ID: 130860
• Molecular Formular: C34H21N6Na3O11S2
• Molecular Mass: 822.66345
• Monoisotopic Mass: 822.04028037
• SMILES: c1ccc(cc1)/N=N/c1c(cc2cc(ccc2c1O)NC(=O)Nc1ccc2c(c1)cc(c(c2O)/N=N/c1ccc(cc1)C(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]
• Canonical SMILES: O=C(Nc1ccc2c(c1)cc(c(c2O)/N=N/c1ccccc1)S(=O)(=O)[O-])Nc1ccc2c(c1)cc(c(c2O)/N=N/c1ccc(cc1)C(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C34H24N6O11S2.3Na/c41-31-25-12-10-23(14-19(25)16-27(52(46,47)48)29(31)39-37-21-4-2-1-3-5-21)35-34(45)36-24-11-13-26-20(15-24)17-28(53(49,50)51)30(32(26)42)40-38-22-8-6-18(7-9-22)33(43)44;;;/h1-17,41-42H,(H,43,44)(H2,35,36,45)(H,46,47,48)(H,49,50,51);;;/q;3*+1/p-3/b39-37+,40-38+
• InChIKey: NEXGZHJENSOMLV-WFQXTUNASA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: trisodium 4-[(E)-2-{1-hydroxy-6-[({5-hydroxy-6-[(E)-2-phenyldiazen-1-yl]-7-sulfonatonaphthalen-2-yl}carbamoyl)amino]-3-sulfonatonaphthalen-2-yl}diazen-1-yl]benzoate
• IUPAC Traditional name: trisodium 4-[(E)-2-{1-hydroxy-6-[({5-hydroxy-6-[(E)-2-phenyldiazen-1-yl]-7-sulfonatonaphthalen-2-yl}carbamoyl)amino]-3-sulfonatonaphthalen-2-yl}diazen-1-yl]benzoate
• Synonyms: Direct Orange 102; Calcomine Orange 2RS

Database IDs

• CAS Number: 6598-63-6
• EC Number: 229-539-1
• MDL Number: MFCD00010252
• PubChem SID: 24893164; 162225138
• PubChem CID: 20844315
• Color Index Number: 29156

CALCULATED PROPERTIES

• Acid pKa: -2.6228147
• H Acceptors: 15
• H Donor: 4
• LogD (pH = 5.5): 1.0142689
• LogD (pH = 7.4): -0.6166514
• Log P: 3.4201605
• Molar Refractivity: 208.6479 cm^3
• Polarizability: 74.095024 Å^3
• Polar Surface Area: 285.56 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3

Product Information

• Compostion: Dye content, ~40%