pentapotassium 2-{6-[bis(carboxylatomethyl)amino]-5-(2-{2-[bis(carboxylatomethyl)amino]-5-[3-(4-dodecylpiperazin-1-yl)-3-oxopropyl]phenoxy}ethoxy)-1-benzofuran-2-yl}-1,3-oxazole-5-carboxylate

• ChemBase ID: 156281
• Molecular Formular: C47H56K5N5O15
• Molecular Mass: 1126.46354
• Monoisotopic Mass: 1125.19582452
• SMILES: CCCCCCCCCCCCN1CCN(CC1)C(=O)CCc1ccc(c(c1)OCCOc1cc2cc(oc2cc1N(CC(=O)[O-])CC(=O)[O-])c1ncc(o1)C(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].[K+].[K+].[K+].[K+].[K+]
• Canonical SMILES: CCCCCCCCCCCCN1CCN(CC1)C(=O)CCc1ccc(c(c1)OCCOc1cc2cc(oc2cc1N(CC(=O)[O-])CC(=O)[O-])c1ncc(o1)C(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].[K+].[K+].[K+].[K+].[K+]
• InChI: InChI=1S/C47H61N5O15.5K/c1-2-3-4-5-6-7-8-9-10-11-16-49-17-19-50(20-18-49)41(53)15-13-32-12-14-34(51(28-42(54)55)29-43(56)57)37(23-32)64-21-22-65-38-24-33-25-39(46-48-27-40(67-46)47(62)63)66-36(33)26-35(38)52(30-44(58)59)31-45(60)61;;;;;/h12,14,23-27H,2-11,13,15-22,28-31H2,1H3,(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63);;;;;/q;5*+1/p-5
• InChIKey: UWENKDVUWPLIMN-UHFFFAOYSA-I

NAMES AND DATABASE IDS

Names

• IUPAC name: pentapotassium 2-{6-[bis(carboxylatomethyl)amino]-5-(2-{2-[bis(carboxylatomethyl)amino]-5-[3-(4-dodecylpiperazin-1-yl)-3-oxopropyl]phenoxy}ethoxy)-1-benzofuran-2-yl}-1,3-oxazole-5-carboxylate
• IUPAC Traditional name: pentapotassium 2-{6-[bis(carboxylatomethyl)amino]-5-(2-{2-[bis(carboxylatomethyl)amino]-5-[3-(4-dodecylpiperazin-1-yl)-3-oxopropyl]phenoxy}ethoxy)-1-benzofuran-2-yl}-1,3-oxazole-5-carboxylate
• Synonyms: FFP 18 pentapotassium salt

Database IDs

• MDL Number: MFCD01866390
• PubChem SID: 162250419; 24850333
• PubChem CID: 16211376

CALCULATED PROPERTIES

• Acid pKa: 2.686599
• H Acceptors: 17
• H Donor: 0
• LogD (pH = 5.5): -4.099104
• LogD (pH = 7.4): -10.368089
• Log P: 2.5897405
• Molar Refractivity: 306.3737 cm^3
• Polarizability: 93.63209 Å^3
• Polar Surface Area: 288.31 Å^2
• Rotatable Bonds: 31
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: H2O: soluble
• Fluorescence: λex 335 nm; λem 492 nm in 0.1 M Tris pH 8.0

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: ≥95% (TLC)
• Grade: for fluorescence
• Empirical Formula (Hill Notation): C47H56K5N5O15

DETAILS

Sigma Aldrich - 17089

Application
Fluorescent dye which selectively monitors near membrane calcium and has low calcium affinity
Improved near membrane calcium indicator, which shows much larger and faster Transients compared to Fura-2.