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

• ChemBase编号: 107773
• 分子式: C50H38Br4N6O5S2
• 平均质量: 1186.61992
• 单一同位素质量: 1181.90785835
• SMILES: CNc1ccc2nc3ccc(=[N+](C)C)cc3sc2c1.CNc1ccc2nc3ccc(=[N+](C)C)cc3sc2c1.[O-]c1c(Br)c2c(cc1Br)C1(OC(=O)c3ccccc13)c1cc(Br)c([O-])c(Br)c1O2
• Canonical SMILES: O=C1OC2(c3c1cccc3)c1cc(Br)c(c(c1Oc1c2cc(Br)c(c1Br)[O-])Br)[O-].CNc1ccc2c(c1)sc1c(n2)ccc(=[N+](C)C)c1.CNc1ccc2c(c1)sc1c(n2)ccc(=[N+](C)C)c1
• InChI: InChI=1S/C20H8Br4O5.2C15H15N3S/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;2*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;2*4-9H,1-3H3
• InChIKey: NCBQBFXQRBYYGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2',4',5',7'-tetrabromo-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-3',6'-bis(olate); bis(N,N-dimethyl-7-(methylamino)-3H-phenothiazin-3-iminium)
• IUPAC传统名: 2',4',5',7'-tetrabromo-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-bis(olate); bis(N,N-dimethyl-7-(methylamino)phenothiazin-3-iminium)
• 别名: AZUR C EOSINATE; AZUR B EOSINATE

登记号

• CAS号: 62298-42-4
• EC号: 263-490-7
• PubChem SID: 162094874
• PubChem CID: 2724069

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: 2
• 里宾斯基五规则: false

详细说明

MP Biomedicals - 05210119

MP Biomedicals Rare Chemical collection

MP Biomedicals - 05204990

MP Biomedicals Rare Chemical collection