4-{[4-(dimethylamino)phenyl](2H5)phenylmethylidene}-N,N-dimethylcyclohexa-2,5-dien-1-iminium chloride

• ChemBase编号: 172473
• 分子式: C23H25ClN2
• 平均质量: 364.911
• 单一同位素质量: 364.17062649
• SMILES: C1=C/C(=C(/c2ccc(cc2)N(C)C)\c2ccccc2)/C=CC1=[N+](C)C.[Cl-]
• Canonical SMILES: C[N+](=C1C=C/C(=C(/c2ccc(cc2)N(C)C)\c2ccccc2)/C=C1)C.[Cl-]
• InChI: InChI=1S/C23H25N2.ClH/c1-24(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;/h5-17H,1-4H3;1H/q+1;/p-1
• InChIKey: FDZZZRQASAIRJF-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 4-{[4-(dimethylamino)phenyl](^2H₅)phenylmethylidene}-N,N-dimethylcyclohexa-2,5-dien-1-iminium chloride
• IUPAC传统名: 4-{[4-(dimethylamino)phenyl](^2H₅)phenylmethylidene}-N,N-dimethylcyclohexa-2,5-dien-1-iminium chloride
• 别名: N-[4-[[4-(Dimethylamino)phenyl]phenyl-d5-methylene]-2,5-cyclohexadien-1-ylidene]-N-methylmethanaminium Chloride; Aniline Green-d5; Astra Malachite Green-d5; Astra Malachite Green B-d5; Astra Malachite Green BXX-d5; Basic Green 4-d5; Basonyl Green 830-d5; Basonyl Green NB 832-d5; Benzal Green-d5; Victoria Green-d5; Malachite Green-d5

登记号

• PubChem SID: 164228383
• PubChem CID: 46782096

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: 41.095253 Å^3
• 极化表面积: 6.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - M110402

A labelled triphenylmethane dye with fungicidal and limited antiseptic activity. The term Malachine green applies to the oxalate as well as the chloride. Harmful if swallowed. Avoid release to the environment.

参考文献

• Carter, S.G., et al.: J. Biochem. Biophys. Methods, 7, 7 (1982)
• Saikan, S., et al.: J. Chem. Phys., 79, 4154 (1982)
• Clemmensen, S., et al.: Arch. Toxicol., 56, 43 (1982)