tetrapotassium 2-[(2-{2-[bis(carboxylatomethyl)amino]-4-methylphenoxymethyl}-6-methoxyquinolin-8-yl)(carboxylatomethyl)amino]acetate

• ChemBase ID: 105411
• Molecular Formular: C26H23K4N3O10
• Molecular Mass: 693.86812
• Monoisotopic Mass: 692.99317067
• SMILES: [K+].[K+].[K+].[K+].COc1cc2ccc(COc3ccc(C)cc3N(CC(=O)[O-])CC(=O)[O-])nc2c(c1)N(CC(=O)[O-])CC(=O)[O-]
• Canonical SMILES: COc1cc2ccc(nc2c(c1)N(CC(=O)[O-])CC(=O)[O-])COc1ccc(cc1N(CC(=O)[O-])CC(=O)[O-])C.[K+].[K+].[K+].[K+]
• InChI: InChI=1S/C26H27N3O10.4K/c1-15-3-6-21(19(7-15)28(10-22(30)31)11-23(32)33)39-14-17-5-4-16-8-18(38-2)9-20(26(16)27-17)29(12-24(34)35)13-25(36)37;;;;/h3-9H,10-14H2,1-2H3,(H,30,31)(H,32,33)(H,34,35)(H,36,37);;;;/q;4*+1/p-4
• InChIKey: FWWCRXOYXZAGJI-UHFFFAOYSA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrapotassium 2-[(2-{2-[bis(carboxylatomethyl)amino]-4-methylphenoxymethyl}-6-methoxyquinolin-8-yl)(carboxylatomethyl)amino]acetate
• IUPAC Traditional name: tetrapotassium ion 2-[(2-{2-[bis(carboxylatomethyl)amino]-4-methylphenoxymethyl}-6-methoxyquinolin-8-yl)(carboxylatomethyl)amino]acetate
• Synonyms: 2-[(2-bis-[Carboxymethyl]amino-5-methylphenoxy)methyl]-6-methoxy-8-bis[carboxymethylaminoquinoline; QUIN II

Database IDs

• CAS Number: 83014-44-2
• PubChem SID: 162092384
• PubChem CID: 44134916

CALCULATED PROPERTIES

• Acid pKa: 2.6023214
• H Acceptors: 13
• H Donor: 0
• LogD (pH = 5.5): -4.591261
• LogD (pH = 7.4): -10.752974
• Log P: 1.617797
• Molar Refractivity: 178.5813 cm^3
• Polarizability: 52.095272 Å^3
• Polar Surface Area: 198.35 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 2-8°C

DETAILS

MP Biomedicals - 02190090

Fluorescent probe for calcium.
Calcium specific chelator and indicator that causes a shift in UV spectrum upon binding to calcium, and enhances fluorescence.

REFERENCES

• Tsien, R.Y., et al., J. Cell Biol. , 94 : 325, (1982).