5-hydroxy-6-[(E)-2-(2-hydroxy-5-sulfophenyl)diazen-1-yl]-2-{[4-({5-hydroxy-6-[(E)-2-(2-hydroxy-5-sulfophenyl)diazen-1-yl]-1,7-disulfonaphthalen-2-yl}amino)-1,3,5-triazin-2-yl]amino}naphthalene-1,7-disulfonic acid

• ChemBase ID: 3494
• Molecular Formular: C35H25N9O22S6
• Molecular Mass: 1116.0101
• Monoisotopic Mass: 1114.94383949
• SMILES: Oc1ccc(cc1/N=N/c1c(O)c2ccc(Nc3nc(Nc4c(c5c(cc4)c(O)c(/N=N/c4cc(ccc4O)S(=O)(=O)O)c(c5)S(=O)(=O)O)S(=O)(=O)O)ncn3)c(c2cc1S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
• Canonical SMILES: Oc1ccc(cc1/N=N/c1c(O)c2ccc(c(c2cc1S(=O)(=O)O)S(=O)(=O)O)Nc1ncnc(n1)Nc1ccc2c(c1S(=O)(=O)O)cc(c(c2O)/N=N/c1cc(ccc1O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
• InChI: InChI=1S/C35H25N9O22S6/c45-24-7-1-14(67(49,50)51)9-22(24)41-43-28-26(69(55,56)57)11-18-16(30(28)47)3-5-20(32(18)71(61,62)63)38-34-36-13-37-35(40-34)39-21-6-4-17-19(33(21)72(64,65)66)12-27(70(58,59)60)29(31(17)48)44-42-23-10-15(68(52,53)54)2-8-25(23)46/h1-13,45-48H,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H2,36,37,38,39,40)/b43-41+,44-42+
• InChIKey: PJONDRDKCIFXDA-CHQNLTHESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-6-[(E)-2-(2-hydroxy-5-sulfophenyl)diazen-1-yl]-2-{[4-({5-hydroxy-6-[(E)-2-(2-hydroxy-5-sulfophenyl)diazen-1-yl]-1,7-disulfonaphthalen-2-yl}amino)-1,3,5-triazin-2-yl]amino}naphthalene-1,7-disulfonic acid
• IUPAC Traditional name: @azo-dye hapten
• Synonyms: Azo-Dye Hapten

Database IDs

• PubChem SID: 160966933; 46504908
• PubChem CID: 6400893

CALCULATED PROPERTIES

JChem

• Acid pKa: -3.6653771
• H Acceptors: 31
• H Donor: 12
• LogD (pH = 5.5): -9.523775
• LogD (pH = 7.4): -10.415846
• Log P: 4.7550755
• Molar Refractivity: 252.583 cm^3
• Polarizability: 97.42095 Å^3
• Polar Surface Area: 519.31 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: -0.49
• LOG S: -3.88
• Solubility (Water): 1.48e-01 g/l

DETAILS

DrugBank - DB03853

Drug information: experimental