disodium 2',4',5',7'-tetrabromo-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-3',6'-bis(olate) 7-(dimethylamino)-N,N-dimethyl-3H-phenothiazin-3-iminium N,N-dimethyl-7-(methylamino)-3H-phenothiazin-3-iminium dichloride

• ChemBase ID: 109180
• Molecular Formular: C51H40Br4Cl2N6Na2O5S2
• Molecular Mass: 1317.53204
• Monoisotopic Mass: 1311.84075233
• SMILES: [Na+].[Na+].[Cl-].[Cl-].CNc1ccc2nc3ccc(=[N+](C)C)cc3sc2c1.CN(C)c1ccc2nc3ccc(=[N+](C)C)cc3sc2c1.[O-]c1c(Br)c2c(cc1Br)C1(OC(=O)c3ccccc13)c1cc(Br)c([O-])c(Br)c1O2
• Canonical SMILES: CN(c1ccc2c(c1)sc1c(n2)ccc(=[N+](C)C)c1)C.Brc1cc2c(c(c1[O-])Br)Oc1c(C32OC(=O)c2c3cccc2)cc(c(c1Br)[O-])Br.CNc1ccc2c(c1)sc1c(n2)ccc(=[N+](C)C)c1.[Na+].[Na+].[Cl-].[Cl-]
• InChI: InChI=1S/C20H8Br4O5.C16H18N3S.C15H15N3S.2ClH.2Na/c21-11-5-9-17(13(23)15(11)25)28-18-10(6-12(22)16(26)14(18)24)20(9)8-4-2-1-3-7(8)19(27)29-20;1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13;1-16-10-4-6-12-14(8-10)19-15-9-11(18(2)3)5-7-13(15)17-12;;;;/h1-6,25-26H;5-10H,1-4H3;4-9H,1-3H3;2*1H;;/q;+1;;;;2*+1/p-3
• InChIKey: MKNRYAWOIOXPEL-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 2',4',5',7'-tetrabromo-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-3',6'-bis(olate) 7-(dimethylamino)-N,N-dimethyl-3H-phenothiazin-3-iminium N,N-dimethyl-7-(methylamino)-3H-phenothiazin-3-iminium dichloride
• IUPAC Traditional name: dipotassium 2',4',5',7'-tetrabromo-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-bis(olate) 7-(dimethylamino)-N,N-dimethylphenothiazin-3-iminium N,N-dimethyl-7-(methylamino)phenothiazin-3-iminium dichloride
• Synonyms: AZUR 2 EOSIN

Database IDs

• CAS Number: 53092-85-6
• PubChem SID: 162094985
• PubChem CID: 16211426

CALCULATED PROPERTIES

• Acid pKa: 6.00245
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.829657
• LogD (pH = 7.4): 4.7812443
• Log P: 6.9553533
• Molar Refractivity: 142.8119 cm^3
• Polarizability: 45.850426 Å^3
• Polar Surface Area: 81.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05210130

MP Biomedicals Rare Chemical collection