6-{2-[7-(diethylamino)-2-oxo-2H-chromen-3-yl]ethenyl}-1-{6-[(2,5-dioxopyrrolidin-1-yl)oxy]-6-oxohexyl}pyridin-1-ium-3-sulfonate

• ChemBase ID: 154149
• Molecular Formular: C30H33N3O9S
• Molecular Mass: 611.66272
• Monoisotopic Mass: 611.19375065
• SMILES: CCN(CC)c1ccc2cc(c(=O)oc2c1)/C=C/c1ccc(c[n+]1CCCCCC(=O)ON1C(=O)CCC1=O)S(=O)(=O)[O-]
• Canonical SMILES: CCN(c1ccc2c(c1)oc(=O)c(c2)/C=C/c1ccc(c[n+]1CCCCCC(=O)ON1C(=O)CCC1=O)S(=O)(=O)[O-])CC
• InChI: InChI=1S/C30H33N3O9S/c1-3-31(4-2)24-12-9-21-18-22(30(37)41-26(21)19-24)10-11-23-13-14-25(43(38,39)40)20-32(23)17-7-5-6-8-29(36)42-33-27(34)15-16-28(33)35/h9-14,18-20H,3-8,15-17H2,1-2H3
• InChIKey: JLMODFISYHYYEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{2-[7-(diethylamino)-2-oxo-2H-chromen-3-yl]ethenyl}-1-{6-[(2,5-dioxopyrrolidin-1-yl)oxy]-6-oxohexyl}pyridin-1-ium-3-sulfonate
• IUPAC Traditional name: 6-{2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl}-1-{6-[(2,5-dioxopyrrolidin-1-yl)oxy]-6-oxohexyl}pyridin-1-ium-3-sulfonate
• Synonyms: Fluorescent Red Mega 480 NHS-ester

Database IDs

• MDL Number: MFCD06798194
• PubChem SID: 24879453; 162248288
• PubChem CID: 16217145

CALCULATED PROPERTIES

• Acid pKa: -2.189362
• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): -2.4067447
• LogD (pH = 7.4): -2.3823712
• Log P: -5.2337046
• Molar Refractivity: 158.8416 cm^3
• Polarizability: 60.9281 Å^3
• Polar Surface Area: 154.3 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Fluorescence: λex 513 nm; λem 640 nm in 0.1 M phosphate pH 7.0

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥90% (coupling to amines)
• Suitability: suitable for fluorescence
• Empirical Formula (Hill Notation): C30H33N3O9S