5-[(diamino-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[(E)-2-(2-sulfophenyl)diazen-1-yl]naphthalene-2,7-disulfonic acid

• ChemBase ID: 3150
• Molecular Formular: C19H16N8O10S3
• Molecular Mass: 612.57294
• Monoisotopic Mass: 612.01515175
• SMILES: Nc1nc(Nc2cc(cc3c2c(O)c(/N=N/c2ccccc2S(=O)(=O)O)c(c3)S(=O)(=O)O)S(=O)(=O)O)nc(N)n1
• Canonical SMILES: Nc1nc(nc(n1)N)Nc1cc(cc2c1c(O)c(c(c2)S(=O)(=O)O)/N=N/c1ccccc1S(=O)(=O)O)S(=O)(=O)O
• InChI: InChI=1S/C19H16N8O10S3/c20-17-23-18(21)25-19(24-17)22-11-7-9(38(29,30)31)5-8-6-13(40(35,36)37)15(16(28)14(8)11)27-26-10-3-1-2-4-12(10)39(32,33)34/h1-7,28H,(H,29,30,31)(H,32,33,34)(H,35,36,37)(H5,20,21,22,23,24,25)/b27-26+
• InChIKey: LOCFSBZWHQIILX-CYYJNZCTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(diamino-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[(E)-2-(2-sulfophenyl)diazen-1-yl]naphthalene-2,7-disulfonic acid
• IUPAC Traditional name: @reactive red 1 dye
• Synonyms: Reactive Red 1 Dye

Database IDs

• PubChem SID: 160966594; 46504904
• PubChem CID: 5326578

CALCULATED PROPERTIES

JChem

• Polarizability: 54.198467 Å^3
• Polar Surface Area: 310.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false
• Acid pKa: -3.2703903
• H Acceptors: 18
• H Donor: 7
• LogD (pH = 5.5): -5.5504627
• LogD (pH = 7.4): -5.0261536
• Log P: -5.3722143
• Molar Refractivity: 144.8642 cm^3

ALOGPS 2.1

• Solubility (Water): 1.31e-01 g/l
• Log P: -1.3
• LOG S: -3.67

DETAILS

DrugBank - DB03474

Drug information: experimental