disodium 2',4',5',7'-tetrabromo-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-3',6'-bis(olate) 3,7-bis(dimethylamino)-5λ4,10-phenothiazin-5-ylium 3-amino-7-(dimethylamino)-5λ4,10-phenothiazin-5-ylium dichloride

• ChemBase ID: 158744
• Molecular Formular: C50H38Br4Cl2N6Na2O5S2
• Molecular Mass: 1303.50546
• Monoisotopic Mass: 1297.82510227
• SMILES: CN(C)c1ccc2c(c1)[s+]c1cc(ccc1n2)N.CN(C)c1ccc2c(c1)[s+]c1cc(ccc1n2)N(C)C.c1ccc2c(c1)C(=O)OC12c2cc(c(c(c2Oc2c1cc(c(c2Br)[O-])Br)Br)[O-])Br.[Na+].[Na+].[Cl-].[Cl-]
• Canonical SMILES: CN(c1ccc2c(c1)[s+]c1c(n2)ccc(c1)N(C)C)C.O=C1OC2(c3c1cccc3)c1cc(Br)c(c(c1Oc1c2cc(Br)c(c1Br)[O-])Br)[O-].Nc1ccc2c(c1)[s+]c1c(n2)ccc(c1)N(C)C.[Na+].[Na+].[Cl-].[Cl-]
• InChI: InChI=1S/C20H8Br4O5.C16H18N3S.C14H14N3S.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;1-17(2)10-4-6-12-14(8-10)18-13-7-9(15)3-5-11(13)16-12;;;;/h1-6,25-26H;5-10H,1-4H3;3-8H,15H2,1-2H3;2*1H;;/q;2*+1;;;2*+1/p-4
• InChIKey: QXEIULMZMFFXLM-UHFFFAOYSA-J

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) 3,7-bis(dimethylamino)-5λ^4,10-phenothiazin-5-ylium 3-amino-7-(dimethylamino)-5λ^4,10-phenothiazin-5-ylium dichloride
• IUPAC Traditional name: disodium 2',4',5',7'-tetrabromo-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-bis(olate) 3,7-bis(dimethylamino)-5λ^4,10-phenothiazin-5-ylium 3-amino-7-(dimethylamino)-5λ^4,10-phenothiazin-5-ylium dichloride
• Synonyms: Tetrachrome Stain (MacNeal)

Database IDs

• CAS Number: 81142-52-1
• MDL Number: MFCD00134023
• PubChem SID: 162252880
• PubChem CID: 71312678

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: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Absorption Wavelength: λmax 524 nm; λmax 640 nm (2nd)

Safety Information

• German water hazard class: 3

DETAILS

Sigma Aldrich - 200190

Packaging
25 g in glass bottle