bis(4-{[4-(dimethylamino)phenyl](phenyl)methylidene}-N,N-dimethylcyclohexa-2,5-dien-1-iminium) oxalic acid dihydrogen oxalate

• ChemBase编号: 103716
• 分子式: C52H54N4O12
• 平均质量: 927.00476
• 单一同位素质量: 926.37382319
• SMILES: CN(C)c1ccc(cc1)/C(=C\1/C=CC(=[N+](C)C)C=C1)/c1ccccc1.CN(C)c1ccc(cc1)/C(=C\1/C=CC(=[N+](C)C)C=C1)/c1ccccc1.OC(=O)C(=O)O.OC(=O)C(=O)[O-].OC(=O)C(=O)[O-]
• Canonical SMILES: C[N+](=C1C=C/C(=C(/c2ccc(cc2)N(C)C)\c2ccccc2)/C=C1)C.C[N+](=C1C=C/C(=C(/c2ccc(cc2)N(C)C)\c2ccccc2)/C=C1)C.OC(=O)C(=O)O.[O-]C(=O)C(=O)O.[O-]C(=O)C(=O)O
• InChI: InChI=1S/2C23H25N2.3C2H2O4/c2*1-24(2)21-14-10-19(11-15-21)23(18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4;3*3-1(4)2(5)6/h2*5-17H,1-4H3;3*(H,3,4)(H,5,6)/q2*+1;;;/p-2
• InChIKey: CNYGFPPAGUCRIC-UHFFFAOYSA-L

名称和登记号

名称

• IUPAC标准名: bis(4-{[4-(dimethylamino)phenyl](phenyl)methylidene}-N,N-dimethylcyclohexa-2,5-dien-1-iminium) oxalic acid dihydrogen oxalate
• IUPAC传统名: bis(@malachite green) oxalic acid dihydrogen oxalate; bis(malachite green) oxalic acid dihydrogen oxalate
• 别名: 孔雀石绿草酸盐; 碱性绿 4; Malachite Green oxalate; C.I. 42000; Basic Green 4; N,N,N',N'-Tetramethyl-4,4'-diaminotriphenylcarbenium oxalate; MALACHITE GREEN; Malachite Green oxalate

登记号

• CAS号: 13425-25-7; 2437-29-8
• EC号: 219-441-7
• MDL号: MFCD00011766
• Beilstein号: 3644550
• 默克索引号: 145699
• PubChem SID: 162102933
• PubChem CID: 2724411

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 1.2445621
• LogD (pH = 7.4): 1.2868999
• Log P: 1.2874672
• 摩尔折射率: 131.5753 cm^3
• 极化性: 41.071583 Å^3
• 极化表面积: 6.25 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 164 °C (dec.)(lit.); 164°C; 164°C dec.

安全信息

• 保存条件: Room Temperature (15-30°C)
• RTECS编号: BQ1190000
• 欧盟危险性物质标志: 环境危害性(Nature polluting) (N); X; 有害性(Harmful) (Xn)
• 联合国危险货物编号: 2811; UN2811
• 德国WGK号: 3
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): 3; III
• 澳大利亚Hazchem: 2X
• 危险公开号: 22-41-50/53-63; 63-22-41-50/53; R:22-36
• 安全公开号: 26-36/37/39-46-60-61; 26-36/37-39-46-60-61; S:26-36/37/39
• 欧盟危险货物分类: T2
• 欧盟危险识别号(EUHIN): 6.1B
• 美国ERG指导号: 154
• TSCA收录: 否
• GHS危险品标识: GHS05; GHS07; GHS08; GHS09
• GHS警示词: Danger
• GHS危险声明: H302-H312; H302-H318-H361d-H410
• GHS警示性声明: P273-P280-P305 + P351 + P338-P501; P280-P302+P352-P322-P301+P312-P312-P501A
• 个人保护装置: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

产品相关信息

• 纯度: ≥80.0%
• 级别: SAJ first grade
• Empirical Formula (Hill Notation): C52H54N4O12

详细说明

MP Biomedicals - 02152642

C.I. 42000
Oxalate Salt
Useful as a stain for bacteria, and as a botanical counterstain.