pentaammonium 2-{[2-(2-{2-[bis(carboxylatomethyl)amino]-5-(2,7-dichloro-6-oxido-3-oxo-3H-xanthen-9-yl)phenoxy}ethoxy)-4-methylphenyl](carboxylatomethyl)amino}acetate

• ChemBase编号: 102938
• 分子式: C36H45Cl2N7O13
• 平均质量: 854.6876
• 单一同位素质量: 853.2452399
• SMILES: [NH4+].[NH4+].[NH4+].[NH4+].[NH4+].Cc1ccc(N(CC(=O)[O-])CC(=O)[O-])c(OCCOc2cc(ccc2N(CC(=O)[O-])CC(=O)[O-])c2c3cc(Cl)c(=O)cc3oc3cc([O-])c(Cl)cc23)c1
• Canonical SMILES: [O-]C(=O)CN(c1ccc(cc1OCCOc1cc(C)ccc1N(CC(=O)[O-])CC(=O)[O-])c1c2cc(Cl)c(=O)cc2oc2c1cc(Cl)c(c2)[O-])CC(=O)[O-].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+]
• InChI: InChI=1S/C36H30Cl2N2O13.5H3N/c1-18-2-4-24(39(14-32(43)44)15-33(45)46)30(8-18)51-6-7-52-31-9-19(3-5-25(31)40(16-34(47)48)17-35(49)50)36-20-10-22(37)26(41)12-28(20)53-29-13-27(42)23(38)11-21(29)36;;;;;/h2-5,8-13,41H,6-7,14-17H2,1H3,(H,43,44)(H,45,46)(H,47,48)(H,49,50);5*1H3
• InChIKey: ABPVTPOQYAKASW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: pentaammonium 2-{[2-(2-{2-[bis(carboxylatomethyl)amino]-5-(2,7-dichloro-6-oxido-3-oxo-3H-xanthen-9-yl)phenoxy}ethoxy)-4-methylphenyl](carboxylatomethyl)amino}acetate
• IUPAC传统名: pentaammonium 2-{[2-(2-{2-[bis(carboxylatomethyl)amino]-5-(2,7-dichloro-3-oxido-6-oxoxanthen-9-yl)phenoxy}ethoxy)-4-methylphenyl](carboxylatomethyl)amino}acetate
• 别名: FLUO 3

登记号

• CAS号: 134907-84-9
• PubChem SID: 162089373
• PubChem CID: 44134721

理论计算性质

• Acid pKa: 3.0295534
• 质子受体: 15
• 质子供体: 0
• LogD (pH = 5.5): -2.7283058
• LogD (pH = 7.4): -9.776855
• Log P: 4.748064
• 摩尔折射率: 254.9034 cm^3
• 极化性: 70.83063 Å^3
• 极化表面积: 234.82 Å^2
• 可自由旋转的化学键: 16
• 里宾斯基五规则: false

分子性质

产品相关信息

• 纯度: 90%

详细说明

MP Biomedicals - 02119135

Pentaammonium Salt
Purity: 90%
Designed to operate at longer wavelengths of excitation, this chelator responds to Ca^2+ without significant changes in excitation or emission maxima. There are several advantages that this offers such as using other fluorescent probes simultaneously, the suitabiligy of argon laser sources for excitations, and less interference from endogerous autofluorescence. This is the newest member of the chelator family.