bis(7-(dimethylamino)-N,N-dimethyl-3H-phenothiazin-3-iminium) dichlorozinc dichloride

• ChemBase编号: 103398
• 分子式: C32H36Cl4N6S2Zn
• 平均质量: 775.99044
• 单一同位素质量: 772.0488399
• SMILES: [Cl-].[Cl-].CN(C)c1cc2c(cc1)nc1ccc(=[N+](C)C)cc1s2.CN(C)c1cc2c(cc1)nc1ccc(=[N+](C)C)cc1s2.Cl[Zn]Cl
• Canonical SMILES: CN(c1ccc2c(c1)sc1c(n2)ccc(=[N+](C)C)c1)C.CN(c1ccc2c(c1)sc1c(n2)ccc(=[N+](C)C)c1)C.Cl[Zn]Cl.[Cl-].[Cl-]
• InChI: InChI=1S/2C16H18N3S.4ClH.Zn/c2*1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13;;;;;/h2*5-10H,1-4H3;4*1H;/q2*+1;;;;;+2/p-4
• InChIKey: KVMOXJPZQMCQGD-UHFFFAOYSA-J

名称和登记号

名称

• IUPAC标准名: bis(7-(dimethylamino)-N,N-dimethyl-3H-phenothiazin-3-iminium) dichlorozinc dichloride
• IUPAC传统名: bis(7-(dimethylamino)-N,N-dimethylphenothiazin-3-iminium) zinc chloride dichloride
• 别名: Basic Blue 9; METHYLENE BLUE

登记号

• CAS号: 26283-09-0
• PubChem SID: 162102921
• PubChem CID: 44134820

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.6216443
• LogD (pH = 7.4): -0.61979914
• Log P: -0.6197756
• 摩尔折射率: 103.881 cm^3
• 极化性: 32.736115 Å^3
• 极化表面积: 18.61 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

分子性质

安全信息

• 保存条件: Room Temperature (15-30°C)

详细说明

MP Biomedicals - 02151646

C.I. 52015
Zinc Chloride Double Salt
Acts as weak antiseptic and bacteriostat. Antimethemoglobinemic agent, and also found to be antidote to cyanide poisoning.