sodium 2-{[7-(dimethylamino)-4-hydroxy-3-oxo-3H-phenoxazin-1-yl]amino}benzene-1-sulfonate

• ChemBase编号: 110214
• 分子式: C20H16N3NaO6S
• 平均质量: 449.41231
• 单一同位素质量: 449.06575053
• SMILES: [Na+].CN(C)c1cc2c(cc1)nc1c(Nc3c(cccc3)S(=O)(=O)[O-])cc(=O)c(O)c1o2
• Canonical SMILES: O=c1cc(Nc2ccccc2S(=O)(=O)[O-])c2c(c1O)oc1c(n2)ccc(c1)N(C)C.[Na+]
• InChI: InChI=1S/C20H17N3O6S.Na/c1-23(2)11-7-8-12-16(9-11)29-20-18(22-12)14(10-15(24)19(20)25)21-13-5-3-4-6-17(13)30(26,27)28;/h3-10,21,25H,1-2H3,(H,26,27,28);/q;+1/p-1
• InChIKey: NNPXKLJNLJJCPX-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: sodium 2-{[7-(dimethylamino)-4-hydroxy-3-oxo-3H-phenoxazin-1-yl]amino}benzene-1-sulfonate
• IUPAC传统名: potassium 2-{[7-(dimethylamino)-4-hydroxy-3-oxophenoxazin-1-yl]amino}benzenesulfonate
• 别名: DELPHINE BLUE

登记号

• PubChem SID: 162106345
• PubChem CID: 25113338

理论计算性质

• Acid pKa: -2.1659467
• 质子受体: 9
• 质子供体: 2
• LogD (pH = 5.5): -0.04842367
• LogD (pH = 7.4): -0.43213633
• Log P: 1.2598175
• 摩尔折射率: 115.7984 cm^3
• 极化性: 41.636196 Å^3
• 极化表面积: 131.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true