2-[2-(5-carbamimidoyl-1-benzofuran-2-yl)ethenyl]-1-benzofuran-5-carboximidamide dihydrochloride

• ChemBase ID: 158617
• Molecular Formular: C20H18Cl2N4O2
• Molecular Mass: 417.28852
• Monoisotopic Mass: 416.0806812
• SMILES: c1cc2c(cc1C(=N)N)cc(o2)/C=C/c1cc2cc(ccc2o1)C(=N)N.Cl.Cl
• Canonical SMILES: NC(=N)c1ccc2c(c1)cc(o2)/C=C/c1cc2c(o1)ccc(c2)C(=N)N.Cl.Cl
• InChI: InChI=1S/C20H16N4O2.2ClH/c21-19(22)11-1-5-17-13(7-11)9-15(25-17)3-4-16-10-14-8-12(20(23)24)2-6-18(14)26-16;;/h1-10H,(H3,21,22)(H3,23,24);2*1H
• InChIKey: WFZFMHDDZRBTFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(5-carbamimidoyl-1-benzofuran-2-yl)ethenyl]-1-benzofuran-5-carboximidamide dihydrochloride
• IUPAC Traditional name: 2-[2-(5-carbamimidoyl-1-benzofuran-2-yl)ethenyl]-1-benzofuran-5-carboximidamide dihydrochloride
• Synonyms: True Blue Chloride; 2,2′-(1,2-ethenediyl)bis-dihydrochloride dihydrochloride; 5-Benzofurancarboximidamide

Database IDs

• CAS Number: 71431-30-6
• MDL Number: MFCD03453078
• PubChem SID: 162252753
• PubChem CID: 5706759

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -2.5180888
• LogD (pH = 7.4): -2.4755607
• Log P: 2.3122728
• Molar Refractivity: 122.295 cm^3
• Polarizability: 39.687424 Å^3
• Polar Surface Area: 126.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Empirical Formula (Hill Notation): C20H18Cl2N4O2

DETAILS

Sigma Aldrich - T0695

Application
UV light-excitable, divalent cationic dye stains the cytoplasm with blue fluorescence. Shows stability in immunohistochemical processing.