N,N,N-trimethyl-4-{7,12,17-tris[4-(trimethylazaniumyl)phenyl]-21,22,23,24-tetraazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-2-yl}anilinium tetrakis(4-methylbenzene-1-sulfonate)

• ChemBase编号: 151455
• 分子式: C84H90N8O12S4
• 平均质量: 1531.9198
• 单一同位素质量: 1530.55610436
• SMILES: Cc1ccc(cc1)S(=O)(=O)[O-].Cc1ccc(cc1)S(=O)(=O)[O-].Cc1ccc(cc1)S(=O)(=O)[O-].Cc1ccc(cc1)S(=O)(=O)[O-].C[N+](c1ccc(cc1)/C/1=C\2/N=C(/C(=c/3\[nH]/c(=C(\C4=N/C(=C(\c5[nH]c1cc5)/c1ccc(cc1)[N+](C)(C)C)/C=C4)/c1ccc(cc1)[N+](C)(C)C)/cc3)/c1ccc(cc1)[N+](C)(C)C)C=C2)(C)C
• Canonical SMILES: C[N+](c1ccc(cc1)/C/1=C/2\C=CC(=N2)/C(=c\2/cc/c(=C(/C3=N/C(=C(\c4[nH]c1cc4)/c1ccc(cc1)[N+](C)(C)C)/C=C3)\c1ccc(cc1)[N+](C)(C)C)/[nH]2)/c1ccc(cc1)[N+](C)(C)C)(C)C.Cc1ccc(cc1)S(=O)(=O)[O-].Cc1ccc(cc1)S(=O)(=O)[O-].Cc1ccc(cc1)S(=O)(=O)[O-].Cc1ccc(cc1)S(=O)(=O)[O-]
• InChI: InChI=1S/C56H62N8.4C7H8O3S/c1-61(2,3)41-21-13-37(14-22-41)53-45-29-31-47(57-45)54(38-15-23-42(24-16-38)62(4,5)6)49-33-35-51(59-49)56(40-19-27-44(28-20-40)64(10,11)12)52-36-34-50(60-52)55(48-32-30-46(53)58-48)39-17-25-43(26-18-39)63(7,8)9;4*1-6-2-4-7(5-3-6)11(8,9)10/h13-36,57,60H,1-12H3;4*2-5H,1H3,(H,8,9,10)/q+4;;;;/p-4/b53-45-,53-46-,54-47-,54-49-,55-48-,55-50-,56-51-,56-52-
• InChIKey: XFCJLTPKCPNBQV-BHYUYDJESA-J

名称和登记号

名称

• IUPAC标准名: N,N,N-trimethyl-4-{7,12,17-tris[4-(trimethylazaniumyl)phenyl]-21,22,23,24-tetraazapentacyclo[16.2.1.1^3,^6.1^8,^1^1.1^1^3,^1^6]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-2-yl}anilinium tetrakis(4-methylbenzene-1-sulfonate)
• IUPAC传统名: N,N,N-trimethyl-4-{7,12,17-tris[4-(trimethylammonio)phenyl]-21,22,23,24-tetraazapentacyclo[16.2.1.1^3,^6.1^8,^1^1.1^1^3,^1^6]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-2-yl}anilinium tetratosylate
• 别名: 5,10,15,20-四(4-三甲氨基)苯基卟啉四甲苯磺酸盐; TTMAPP; 5,10,15,20-Tetrakis(4-trimethylammoniophenyl)porphyrin tetra(p-toluenesulfonate)

登记号

• CAS号: 69458-20-4
• MDL号: MFCD00012023
• Beilstein号: 6378804
• PubChem SID: 162245608; 24858498
• PubChem CID: 11979964

理论计算性质

• Acid pKa: 14.054676
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -4.7022524
• LogD (pH = 7.4): -4.5424714
• Log P: -4.5402026
• 摩尔折射率: 311.4866 cm^3
• 极化性: 113.36486 Å^3
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

分子性质

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-36
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 主要成分: Dye content, 90%
• Empirical Formula (Hill Notation): C84H90N8O12S4

详细说明

Sigma Aldrich - 306789

包装
100 mg in glass bottle