15-methyl-13-(2-methyl-4-sulfophenyl)-8-oxo-4-sulfonato-9,11$l^{4}-dioxa-1$l^{5},13,14,17-tetraaza-10-chromatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-1(17),2,4,6,11,14-hexaene-1,11-bis(ylium)-10-olate

• ChemBase ID: 105965
• Molecular Formular: C18H14CrN4O10S2
• Molecular Mass: 562.45066
• Monoisotopic Mass: 561.95564217
• SMILES: CC1=NN(c2ccc(cc2C)S(=O)(=O)O)C2=[O+][Cr]3([O-])OC(=O)c4ccc(cc4[N+]3=NC12)S(=O)(=O)[O-]
• Canonical SMILES: CC1=NN(C2=[O+][Cr]3([N+](=NC12)c1cc(ccc1C(=O)O3)S(=O)(=O)[O-])[O-])c1ccc(cc1C)S(=O)(=O)O
• InChI: InChI=1S/C18H16N4O9S2.Cr.O/c1-9-7-11(32(26,27)28)4-6-15(9)22-17(23)16(10(2)21-22)20-19-14-8-12(33(29,30)31)3-5-13(14)18(24)25;;/h3-8,16H,1-2H3,(H,24,25)(H,26,27,28)(H,29,30,31);;/q;+3;-1/p-2/b20-19+
• InChIKey: AYJFLEXHPLMIBK-LLIZZRELSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 15-methyl-13-(2-methyl-4-sulfophenyl)-8-oxo-4-sulfonato-9,11$l^{4}-dioxa-1$l^{5},13,14,17-tetraaza-10-chromatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-1(17),2,4,6,11,14-hexaene-1,11-bis(ylium)-10-olate
• IUPAC Traditional name: 15-methyl-13-(2-methyl-4-sulfophenyl)-8-oxo-4-sulfonato-9,11$l^{4}-dioxa-1$l^{5},13,14,17-tetraaza-10-chromatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-1(17),2,4,6,11,14-hexaene-1,11-bis(ylium)-10-olate
• Synonyms: Acid Yellow 54; C.I. 19010; PALATINE FAST YELLOW BLN

Database IDs

• CAS Number: 10127-05-6
• EC Number: 233-355-7
• PubChem SID: 162092701
• PubChem CID: 3910127

CALCULATED PROPERTIES

• Acid pKa: -2.9061382
• H Acceptors: 11
• H Donor: 1
• LogD (pH = 5.5): -3.8347855
• LogD (pH = 7.4): -3.8357952
• Log P: -3.7071743
• Molar Refractivity: 125.066795 cm^3
• Polarizability: 47.407413 Å^3
• Polar Surface Area: 226.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 1900 °C (3452 °F)
• Boiling Point: 2642 °C (4788 °F)
• Density: 7.2 (water = 1)
• Vapor Pressure: Practically zero at room temperature, 1 mm Hg at 1616 °C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3077
• Hazard Class: 9
• Packing Group: III
• Australian Hazchem: 2X
• Risk Statements: R:22-58
• Safety Statements: S:36/37/39-61
• Emergency Response Guidebook(ERG) Number: 171

Product Information

• Purity: Dye Content ~70%

DETAILS

MP Biomedicals - 02195362

Dye Content: Approx. 70%