trisodium 4-amino-6-[2-(4-{4-[2-(8-amino-1-hydroxy-3-sulfonatonaphthalen-2-yl)diazen-1-yl]phenyl}phenyl)diazen-1-yl]-5-hydroxy-3-[2-(4-nitrophenyl)diazen-1-yl]naphthalene-2,7-disulfonate

• ChemBase ID: 109542
• Molecular Formular: C38H24N9Na3O13S3
• Molecular Mass: 979.81397
• Monoisotopic Mass: 979.03487772
• SMILES: [Na+].[Na+].[Na+].Nc1cccc2c1c(O)c(/N=N/c1ccc(cc1)c1ccc(cc1)/N=N/c1c(O)c3c(cc(c(/N=N/c4ccc(cc4)[N+](=O)[O-])c3N)S(=O)(=O)[O-])cc1S(=O)(=O)[O-])c(c2)S(=O)(=O)[O-]
• Canonical SMILES: Oc1c2c(cc(c1/N=N/c1ccc(cc1)c1ccc(cc1)/N=N/c1c(O)c3c(N)cccc3cc1S(=O)(=O)[O-])S(=O)(=O)[O-])cc(c(c2N)/N=N/c1ccc(cc1)[N+](=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C38H27N9O13S3.3Na/c39-27-3-1-2-21-16-29(62(55,56)57)35(37(48)31(21)27)45-42-23-8-4-19(5-9-23)20-6-10-24(11-7-20)43-46-36-30(63(58,59)60)18-22-17-28(61(52,53)54)34(33(40)32(22)38(36)49)44-41-25-12-14-26(15-13-25)47(50)51;;;/h1-18,48-49H,39-40H2,(H,52,53,54)(H,55,56,57)(H,58,59,60);;;/q;3*+1/p-3
• InChIKey: JJPFJLVWGZUQSV-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: trisodium 4-amino-6-[2-(4-{4-[2-(8-amino-1-hydroxy-3-sulfonatonaphthalen-2-yl)diazen-1-yl]phenyl}phenyl)diazen-1-yl]-5-hydroxy-3-[2-(4-nitrophenyl)diazen-1-yl]naphthalene-2,7-disulfonate
• IUPAC Traditional name: tripotassium 4-amino-6-[2-(4-{4-[2-(8-amino-1-hydroxy-3-sulfonatonaphthalen-2-yl)diazen-1-yl]phenyl}phenyl)diazen-1-yl]-5-hydroxy-3-[2-(4-nitrophenyl)diazen-1-yl]naphthalene-2,7-disulfonate
• Synonyms: OWENS BLUE

Database IDs

• PubChem SID: 162106292
• PubChem CID: 71300200

CALCULATED PROPERTIES

• Acid pKa: -3.128997
• H Acceptors: 21
• H Donor: 4
• LogD (pH = 5.5): 1.0408365
• LogD (pH = 7.4): 0.9071551
• Log P: 3.8470736
• Molar Refractivity: 236.2413 cm^3
• Polarizability: 88.94175 Å^3
• Polar Surface Area: 384.08 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05211514

MP Biomedicals Rare Chemical collection