5-ethyl-3,8-bis(2-methylprop-2-enamido)-6-phenylphenanthridin-5-ium bromide

• ChemBase ID: 151912
• Molecular Formular: C29H28BrN3O2
• Molecular Mass: 530.45552
• Monoisotopic Mass: 529.13648915
• SMILES: CC[n+]1c2cc(ccc2c2ccc(cc2c1c1ccccc1)NC(=O)C(=C)C)NC(=O)C(=C)C.[Br-]
• Canonical SMILES: CC[n+]1c(c2ccccc2)c2cc(ccc2c2c1cc(cc2)NC(=O)C(=C)C)NC(=O)C(=C)C.[Br-]
• InChI: InChI=1S/C29H27N3O2.BrH/c1-6-32-26-17-22(31-29(34)19(4)5)13-15-24(26)23-14-12-21(30-28(33)18(2)3)16-25(23)27(32)20-10-8-7-9-11-20;/h7-17H,2,4,6H2,1,3,5H3,(H,30,33);1H
• InChIKey: IGXGJIVGBCOERN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-3,8-bis(2-methylprop-2-enamido)-6-phenylphenanthridin-5-ium bromide
• IUPAC Traditional name: 5-ethyl-3,8-bis(2-methylprop-2-enamido)-6-phenylphenanthridin-5-ium bromide
• Synonyms: 3,8-Bismethacrylamido-5-ethyl-6-phenylphenanthridinium bromide; 3,8-Bismethacryloyl ethidium bromide; Ethidium bromide-N,N′-bismethacrylamide; 3,8-双甲基丙烯酰胺-5-乙基-6-苯基菲啶溴化物; 3,8-双甲基丙烯酰基溴化乙啶; 溴化乙啶-N,N′-双甲基丙烯酰胺

Database IDs

• CAS Number: 206444-57-7
• MDL Number: MFCD00792668
• PubChem SID: 24879940; 162246058
• PubChem CID: 16217181

CALCULATED PROPERTIES

• Acid pKa: 13.298685
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5237018
• LogD (pH = 7.4): 1.5237013
• Log P: 1.5237018
• Molar Refractivity: 140.3323 cm^3
• Polarizability: 56.10363 Å^3
• Polar Surface Area: 62.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 249-253 °C(lit.)
• Absorption Wavelength: λmax 299 nm; λmax 415 nm (2nd)

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

• Empirical Formula (Hill Notation): C29H28BrN3O2

DETAILS

Sigma Aldrich - 565113

Application
Fluorescent monomer
Packaging
100 mg in glass bottle