sodium 2,4-diamino-5-[2-(3-nitro-6-oxocyclohexa-2,4-dien-1-ylidene)hydrazin-1-yl]benzene-1-sulfonate

• ChemBase编号: 128449
• 分子式: C12H10N5NaO6S
• 平均质量: 375.29247
• 单一同位素质量: 375.02494835
• SMILES: [Na+].O=C1C=CC(=C/C/1=N\Nc1cc(c(N)cc1N)S(=O)(=O)[O-])[N+](=O)[O-]
• Canonical SMILES: O=C1C=CC(=C/C/1=N\Nc1cc(c(cc1N)N)S(=O)(=O)[O-])[N+](=O)[O-].[Na+]
• InChI: InChI=1S/C12H11N5O6S.Na/c13-7-4-8(14)12(24(21,22)23)5-9(7)15-16-10-3-6(17(19)20)1-2-11(10)18;/h1-5,15H,13-14H2,(H,21,22,23);/q;+1/p-1
• InChIKey: CKWUOVPZRGZTSZ-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: sodium 2,4-diamino-5-[2-(3-nitro-6-oxocyclohexa-2,4-dien-1-ylidene)hydrazin-1-yl]benzene-1-sulfonate
• IUPAC系统名: Sodium 2,4-diamino-5-[2-(3-nitro-6-oxocyclohexa-2,4-dien-1-ylidene)hydrazin-1-yl]benzene-1-sulfonate
• IUPAC传统名: sodium 2,4-diamino-5-[2-(3-nitro-6-oxocyclohexa-2,4-dien-1-ylidene)hydrazin-1-yl]benzenesulfonate
• 别名: Chrome Brown RH; Sodium 2,4-diamino-5-[2-(3-nitro-6-oxocyclohexa-2,4-dien-1-ylidene)hydrazin-1-yl]benzenesulfonate; Mordant Brown 33

登记号

• PubChem SID: 162222756
• PubChem CID: 24186234; 9575826
• Chemspider ID: 7850278
• 维基百科标题: Mordant_Brown_33

理论计算性质

• Acid pKa: -4.7914596
• 质子受体: 10
• 质子供体: 3
• LogD (pH = 5.5): -1.8312968
• LogD (pH = 7.4): -2.0689487
• Log P: 0.010811031
• 摩尔折射率: 88.0369 cm^3
• 极化性: 31.053684 Å^3
• 极化表面积: 196.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true