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编号: 158744
• 分子式: C50H38Br4Cl2N6Na2O5S2
• 平均质量: 1303.50546
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 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传统名: 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
• 别名: Tetrachrome Stain (MacNeal)

登记号

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

理论计算性质

• Acid pKa: 6.00245
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.829657
• LogD (pH = 7.4): 4.7812443
• Log P: 6.9553533
• 摩尔折射率: 142.8119 cm^3
• 极化性: 45.850426 Å^3
• 极化表面积: 81.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

理化性质

• 紫外吸收波长: λmax 524 nm; λmax 640 nm (2nd)

安全信息

• 德国WGK号: 3

详细说明

Sigma Aldrich - 200190

包装
25 g in glass bottle