4-[7-({6-[(2,5-dioxopyrrolidin-1-yl)oxy]-6-oxohexyl}(ethyl)amino)-2-oxo-2H-chromen-3-yl]-1-(3-sulfonatopropyl)pyridin-1-ium

• ChemBase ID: 154152
• Molecular Formular: C29H33N3O9S
• Molecular Mass: 599.65202
• Monoisotopic Mass: 599.19375065
• SMILES: CCN(CCCCCC(=O)ON1C(=O)CCC1=O)c1ccc2cc(c(=O)oc2c1)c1cc[n+](cc1)CCCS(=O)(=O)[O-]
• Canonical SMILES: CCN(c1ccc2c(c1)oc(=O)c(c2)c1cc[n+](cc1)CCCS(=O)(=O)[O-])CCCCCC(=O)ON1C(=O)CCC1=O
• InChI: InChI=1S/C29H33N3O9S/c1-2-31(15-5-3-4-7-28(35)41-32-26(33)10-11-27(32)34)23-9-8-22-19-24(29(36)40-25(22)20-23)21-12-16-30(17-13-21)14-6-18-42(37,38)39/h8-9,12-13,16-17,19-20H,2-7,10-11,14-15,18H2,1H3
• InChIKey: VKRRBXLGPVGMGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[7-({6-[(2,5-dioxopyrrolidin-1-yl)oxy]-6-oxohexyl}(ethyl)amino)-2-oxo-2H-chromen-3-yl]-1-(3-sulfonatopropyl)pyridin-1-ium
• IUPAC Traditional name: 4-[7-({6-[(2,5-dioxopyrrolidin-1-yl)oxy]-6-oxohexyl}(ethyl)amino)-2-oxochromen-3-yl]-1-(3-sulfonatopropyl)pyridin-1-ium
• Synonyms: Fluorescent Red Mega 485 NHS-ester

Database IDs

• CAS Number: 890317-36-9
• MDL Number: MFCD06798200
• PubChem SID: 162248291
• PubChem CID: 71311803

CALCULATED PROPERTIES

• Acid pKa: -1.6657727
• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): -3.115837
• LogD (pH = 7.4): -3.0790005
• Log P: -5.983936
• Molar Refractivity: 152.9012 cm^3
• Polarizability: 59.412487 Å^3
• Polar Surface Area: 154.3 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Fluorescence: λex 482 nm; λem 559 nm in 0.1 M phosphate pH 7.0

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 41
• Safety Statements: 26-39
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥90% (coupling to amines)
• Suitability: suitable for fluorescence
• Product Line: BioReagent
• Empirical Formula (Hill Notation): C29H33N3O9S