4-{[4-(diethylamino)phenyl][4-(ethylamino)naphthalen-1-yl]methylidene}-N,N-diethylcyclohexa-2,5-dien-1-iminium chloride

• ChemBase编号: 105057
• 分子式: C33H40ClN3
• 平均质量: 514.1438
• 单一同位素质量: 513.29107598
• SMILES: [Cl-].CCNc1c2ccccc2c(cc1)/C(=C/1\C=CC(=[N+](CC)CC)C=C1)/c1ccc(cc1)N(CC)CC
• Canonical SMILES: CCNc1ccc(c2c1cccc2)/C(=C\1/C=CC(=[N+](CC)CC)C=C1)/c1ccc(cc1)N(CC)CC.[Cl-]
• InChI: InChI=1S/C33H39N3.ClH/c1-6-34-32-24-23-31(29-13-11-12-14-30(29)32)33(25-15-19-27(20-16-25)35(7-2)8-3)26-17-21-28(22-18-26)36(9-4)10-5;/h11-24H,6-10H2,1-5H3;1H
• InChIKey: ROVRRJSRRSGUOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(diethylamino)phenyl][4-(ethylamino)naphthalen-1-yl]methylidene}-N,N-diethylcyclohexa-2,5-dien-1-iminium chloride
• IUPAC传统名: 4-{[4-(diethylamino)phenyl][4-(ethylamino)naphthalen-1-yl]methylidene}-N,N-diethylcyclohexa-2,5-dien-1-iminium chloride
• 别名: Victoria Pure Blue BO; Basic Blue 7; VICTORIA PURE BLUE BO

登记号

• CAS号: 2390-60-5
• EC号: 219-232-0
• MDL号: MFCD00011877
• PubChem SID: 162091784; 24853845
• PubChem CID: 75444
• Color Index Number: 42595

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2773552
• LogD (pH = 7.4): 3.5295763
• Log P: 3.533762
• 摩尔折射率: 181.9623 cm^3
• 极化性: 60.865074 Å^3
• 极化表面积: 18.28 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

• 紫外吸收波长: λmax 619 nm

安全信息

• 保存条件: Room Temperature (15-30°C)
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: Dye Content ~95%
• 主要成分: Dye content, 90%
• Empirical Formula (Hill Notation): C33H40ClN3

详细说明

MP Biomedicals - 02158293

C.I. 42595
(Basic Blue 7)
Dye content: ~ 95%

Sigma Aldrich - 230987

包装
25 g in glass bottle