N-[2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethyl]-4-{4,6,8,8-tetramethyl-2-oxo-2H,6H,7H,8H,9H-chromeno[7,6-b]pyridin-9-yl}butanamide

• ChemBase ID: 154320
• Molecular Formular: C26H31N3O5
• Molecular Mass: 465.54144
• Monoisotopic Mass: 465.22637111
• SMILES: Cc1cc(=O)oc2c1cc1c(c2)N(C(CC1C)(C)C)CCCC(=O)NCCN1C(=O)C=CC1=O
• Canonical SMILES: O=C(NCCN1C(=O)C=CC1=O)CCCN1c2cc3oc(=O)cc(c3cc2C(CC1(C)C)C)C
• InChI: InChI=1S/C26H31N3O5/c1-16-12-25(33)34-21-14-20-18(13-19(16)21)17(2)15-26(3,4)29(20)10-5-6-22(30)27-9-11-28-23(31)7-8-24(28)32/h7-8,12-14,17H,5-6,9-11,15H2,1-4H3,(H,27,30)
• InChIKey: HHEQCRHPOHPYGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethyl]-4-{4,6,8,8-tetramethyl-2-oxo-2H,6H,7H,8H,9H-chromeno[7,6-b]pyridin-9-yl}butanamide
• IUPAC Traditional name: N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-4-{4,6,8,8-tetramethyl-2-oxo-6H,7H-chromeno[7,6-b]pyridin-9-yl}butanamide
• Synonyms: Atto 390 maleimide

Database IDs

• MDL Number: MFCD07370116
• PubChem SID: 24889258; 162248459
• PubChem CID: 16218733

CALCULATED PROPERTIES

• Acid pKa: 15.489644
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4805675
• LogD (pH = 7.4): 2.4958663
• Log P: 2.496065
• Molar Refractivity: 130.3124 cm^3
• Polarizability: 48.88179 Å^3
• Polar Surface Area: 96.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Fluorescence: λex 390 nm; λem 472 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: -20°C

Product Information

• Purity: ≥80% (coupling rate)
• Suitability: suitable for fluorescence
• Product Line: BioReagent