{[9'-(acetyloxy)-2'-(dimethylamino)-3-oxo-3H-12'-oxaspiro[2-benzofuran-1,5'-tetraphene]-5-yl]carbonyloxy}methyl acetate {[9'-(acetyloxy)-2'-(dimethylamino)-3-oxo-3H-12'-oxaspiro[2-benzofuran-1,5'-tetraphene]-6-yl]carbonyloxy}methyl acetate

• ChemBase ID: 105405
• Molecular Formular: C64H50N2O18
• Molecular Mass: 1135.0844
• Monoisotopic Mass: 1134.30586277
• SMILES: CN(C)c1ccc2c(Oc3c4ccc(OC(=O)C)cc4ccc3C32OC(=O)c2cc(ccc32)C(=O)OCOC(=O)C)c1.CN(C)c1ccc2c(Oc3c4ccc(OC(=O)C)cc4ccc3C32OC(=O)c2ccc(cc32)C(=O)OCOC(=O)C)c1
• Canonical SMILES: CC(=O)OCOC(=O)c1ccc2c(c1)C1(OC2=O)c2ccc(cc2Oc2c1ccc1c2ccc(c1)OC(=O)C)N(C)C.CC(=O)OCOC(=O)c1ccc2c(c1)C(=O)OC12c2ccc(cc2Oc2c1ccc1c2ccc(c1)OC(=O)C)N(C)C
• InChI: InChI=1S/2C32H25NO9/c1-17(34)38-16-39-30(36)20-6-10-25-24(14-20)31(37)42-32(25)26-12-7-21(33(3)4)15-28(26)41-29-23-9-8-22(40-18(2)35)13-19(23)5-11-27(29)32;1-17(34)38-16-39-30(36)20-5-9-24-27(14-20)32(42-31(24)37)25-12-7-21(33(3)4)15-28(25)41-29-23-10-8-22(40-18(2)35)13-19(23)6-11-26(29)32/h2*5-15H,16H2,1-4H3
• InChIKey: XNOSEBIUUIMLLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[9'-(acetyloxy)-2'-(dimethylamino)-3-oxo-3H-12'-oxaspiro[2-benzofuran-1,5'-tetraphene]-5-yl]carbonyloxy}methyl acetate {[9'-(acetyloxy)-2'-(dimethylamino)-3-oxo-3H-12'-oxaspiro[2-benzofuran-1,5'-tetraphene]-6-yl]carbonyloxy}methyl acetate
• IUPAC Traditional name: {[9'-(acetyloxy)-2'-(dimethylamino)-3-oxo-12'-oxaspiro[2-benzofuran-1,5'-tetraphene]-5-yl]carbonyloxy}methyl acetate {[9'-(acetyloxy)-2'-(dimethylamino)-3-oxo-12'-oxaspiro[2-benzofuran-1,5'-tetraphene]-6-yl]carbonyloxy}methyl acetate
• Synonyms: 2-[(2-bis-[Carboxymethyl]amino-5-methylphenoxy)methyl]-6-methoxy-8-bis-[carboxymethyl]amino-quinolinetetrakis[acetoxymethyl]ester; QUIN 2-AM

Database IDs

• CAS Number: 83104-85-2
• PubChem SID: 162092503
• PubChem CID: 44134917

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.053048
• LogD (pH = 7.4): 5.056808
• Log P: 5.056856
• Molar Refractivity: 151.5481 cm^3
• Polarizability: 58.828026 Å^3
• Polar Surface Area: 117.67 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: -20°C, Desiccate, Protect from light

DETAILS

MP Biomedicals - 02190051

Useful as a fluorescent calcium ion buffer and indicator.

REFERENCES

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