sodium bis(1,3-bis(2-methylphenyl)guanidine) 3-{[ethyl({4-[(4-{ethyl[(3-sulfonatophenyl)methyl]iminiumyl}cyclohexa-2,5-dien-1-ylidene)(phenyl)methyl]phenyl})amino]methyl}benzene-1-sulfonate

• ChemBase编号: 158700
• 分子式: C67H69N8NaO6S2
• 平均质量: 1169.43453
• 单一同位素质量: 1168.46791825
• SMILES: CCN(Cc1cccc(c1)S(=O)(=O)[O-])c1ccc(cc1)/C(=C\1/C=C/C(=[N+](\CC)/Cc2cccc(c2)S(=O)(=O)[O-])/C=C1)/c1ccccc1.Cc1ccccc1NC(=N)Nc1ccccc1C.Cc1ccccc1NC(=N)Nc1ccccc1C.[Na+]
• Canonical SMILES: N=C(Nc1ccccc1C)Nc1ccccc1C.N=C(Nc1ccccc1C)Nc1ccccc1C.CC/[N+](=C/1\C=C/C(=C(/c2ccc(cc2)N(Cc2cccc(c2)S(=O)(=O)[O-])CC)\c2ccccc2)/C=C1)/Cc1cccc(c1)S(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C37H36N2O6S2.2C15H17N3.Na/c1-3-38(26-28-10-8-14-35(24-28)46(40,41)42)33-20-16-31(17-21-33)37(30-12-6-5-7-13-30)32-18-22-34(23-19-32)39(4-2)27-29-11-9-15-36(25-29)47(43,44)45;2*1-11-7-3-5-9-13(11)17-15(16)18-14-10-6-4-8-12(14)2;/h5-25H,3-4,26-27H2,1-2H3,(H-,40,41,42,43,44,45);2*3-10H,1-2H3,(H3,16,17,18);/q;;;+1/p-1
• InChIKey: KUIQOFMGUSKWQE-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: sodium bis(1,3-bis(2-methylphenyl)guanidine) 3-{[ethyl({4-[(4-{ethyl[(3-sulfonatophenyl)methyl]iminiumyl}cyclohexa-2,5-dien-1-ylidene)(phenyl)methyl]phenyl})amino]methyl}benzene-1-sulfonate
• IUPAC传统名: sodium bis(ditolylguanidine) 3-{[ethyl({4-[(4-{ethyl[(3-sulfonatophenyl)methyl]iminio}cyclohexa-2,5-dien-1-ylidene)(phenyl)methyl]phenyl})amino]methyl}benzenesulfonate
• 别名: Solvent Green 11; Luxol® Brilliant Green BL

登记号

• CAS号: 71799-14-9
• MDL号: MFCD00064439
• PubChem SID: 162252836; 24856747
• PubChem CID: 71312669

理论计算性质

• Acid pKa: -2.2130163
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.5431767
• LogD (pH = 7.4): 3.4602246
• Log P: 4.7784247
• 摩尔折射率: 209.2993 cm^3
• 极化性: 72.7633 Å^3
• 极化表面积: 120.65 Å^2
• 可自由旋转的化学键: 15
• 里宾斯基五规则: false

分子性质

理化性质

• 紫外吸收波长: λmax 624 nm

安全信息

• 欧盟危险性物质标志: 有毒(Toxic) (T)
• 联合国危险货物编号: 2811
• 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
• 危险公开号: 45-23/24/25
• 安全公开号: 53-26-27-28-36/37/39-45
• GHS危险品标识: GHS06; GHS08
• GHS警示词: Danger
• GHS危险声明: H301-H311-H331-H350
• GHS警示性声明: P201-P261-P280-P301 + P310-P311
• 个人保护装置: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

产品相关信息

• Empirical Formula (Hill Notation): C52H52N5NaO6S2

详细说明

Sigma Aldrich - 277266

包装
5 g in glass bottle
法律信息
Luxol is a registered trademark of Rohm and Haas Co.