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 ID: 102938
• Molecular Formular: C36H45Cl2N7O13
• Molecular Mass: 854.6876
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 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 Traditional name: 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
• Synonyms: FLUO 3

Database IDs

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

CALCULATED PROPERTIES

• Acid pKa: 3.0295534
• H Acceptors: 15
• H Donor: 0
• LogD (pH = 5.5): -2.7283058
• LogD (pH = 7.4): -9.776855
• Log P: 4.748064
• Molar Refractivity: 254.9034 cm^3
• Polarizability: 70.83063 Å^3
• Polar Surface Area: 234.82 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 90%

DETAILS

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.