trisodium 5-hydroxy-3-[2-(2-methyl-4-{3-methyl-4-[2-(1-oxo-4-sulfonato-1,2-dihydronaphthalen-2-ylidene)hydrazin-1-yl]phenyl}phenyl)hydrazin-1-ylidene]-4-oxo-3,4-dihydronaphthalene-2,7-disulfonate

• ChemBase ID: 107215
• Molecular Formular: C34H23N4Na3O12S3
• Molecular Mass: 844.73033
• Monoisotopic Mass: 844.01676804
• SMILES: [Na+].[Na+].[Na+].Cc1c(N/N=C\2/C=C(c3ccccc3C2=O)S(=O)(=O)[O-])ccc(c1)c1cc(C)c(N/N=C\2/C(=O)c3c(O)cc(cc3C=C2S(=O)(=O)[O-])S(=O)(=O)[O-])cc1
• Canonical SMILES: Cc1cc(ccc1N/N=C\1/C(=O)c2c(O)cc(cc2C=C1S(=O)(=O)[O-])S(=O)(=O)[O-])c1ccc(c(c1)C)N/N=C\1/C=C(c2c(C1=O)cccc2)S(=O)(=O)[O-].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C34H26N4O12S3.3Na/c1-17-11-19(7-9-25(17)35-37-27-16-29(52(45,46)47)23-5-3-4-6-24(23)33(27)40)20-8-10-26(18(2)12-20)36-38-32-30(53(48,49)50)14-21-13-22(51(42,43)44)15-28(39)31(21)34(32)41;;;/h3-16,35-36,39H,1-2H3,(H,42,43,44)(H,45,46,47)(H,48,49,50);;;/q;3*+1/p-3
• InChIKey: ZNNBEUXBFXTDNG-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: trisodium 5-hydroxy-3-[2-(2-methyl-4-{3-methyl-4-[2-(1-oxo-4-sulfonato-1,2-dihydronaphthalen-2-ylidene)hydrazin-1-yl]phenyl}phenyl)hydrazin-1-ylidene]-4-oxo-3,4-dihydronaphthalene-2,7-disulfonate
• IUPAC Traditional name: tripotassium 5-hydroxy-3-[2-(2-methyl-4-{3-methyl-4-[2-(1-oxo-4-sulfonatonaphthalen-2-ylidene)hydrazin-1-yl]phenyl}phenyl)hydrazin-1-ylidene]-4-oxonaphthalene-2,7-disulfonate
• Synonyms: DIANIL BLUE 2R

Database IDs

• CAS Number: 5442-09-1
• PubChem SID: 162093231
• PubChem CID: 6506380

CALCULATED PROPERTIES

• Acid pKa: -3.066126
• H Acceptors: 16
• H Donor: 3
• LogD (pH = 5.5): -0.5607555
• LogD (pH = 7.4): -0.56915754
• Log P: 2.488468
• Molar Refractivity: 195.3472 cm^3
• Polarizability: 74.99415 Å^3
• Polar Surface Area: 274.75 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05202948

MP Biomedicals Rare Chemical collection