3,8-bis[(ethoxycarbonyl)amino]-5-[3-(methanesulfonylsulfanyl)propyl]-6-phenylphenanthridin-5-ium bromide

• ChemBase ID: 162287
• Molecular Formular: C29H32BrN3O6S2
• Molecular Mass: 662.61488
• Monoisotopic Mass: 661.09158976
• SMILES: c1(cc2c(cc1)c1c([n+](c2c2ccccc2)CCCSS(=O)(=O)C)cc(cc1)NC(=O)OCC)NC(=O)OCC.[Br-]
• Canonical SMILES: CCOC(=O)Nc1ccc2c(c1)[n+](CCCSS(=O)(=O)C)c(c1c2ccc(c1)NC(=O)OCC)c1ccccc1.[Br-]
• InChI: InChI=1S/C29H31N3O6S2.BrH/c1-4-37-28(33)30-21-12-14-23-24-15-13-22(31-29(34)38-5-2)19-26(24)32(16-9-17-39-40(3,35)36)27(25(23)18-21)20-10-7-6-8-11-20;/h6-8,10-15,18-19H,4-5,9,16-17H2,1-3H3,(H,30,33);1H
• InChIKey: UQNYJGBYUPEKOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,8-bis[(ethoxycarbonyl)amino]-5-[3-(methanesulfonylsulfanyl)propyl]-6-phenylphenanthridin-5-ium bromide
• IUPAC Traditional name: 3,8-bis[(ethoxycarbonyl)amino]-5-[3-(methanesulfonylsulfanyl)propyl]-6-phenylphenanthridin-5-ium bromide
• Synonyms: 5-[3-[(Methylsulfonyl)thio]propyl]-3,8-bis[(ethoxycarbonyl)amino]-6-phenyl-phenanthridinium Bromide; 3,8-Bis(ethoxycarbonylamino)-5-[3-[(methylsulfonyl)thio]propyl]-6-phenyl-phenanthridinium Bromide; N3,N8-Bis(Ethoxycarbonyl)-N5-[3-[(methylsulfonyl)thio]propyl] Ethidium Bromide

Database IDs

• PubChem SID: 162256422
• PubChem CID: 71314068

CALCULATED PROPERTIES

• Acid pKa: 12.373659
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.61637104
• LogD (pH = 7.4): 0.61636674
• Log P: 0.6163711
• Molar Refractivity: 160.7276 cm^3
• Polarizability: 65.14798 Å^3
• Polar Surface Area: 114.68 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - B433505

A charged fluorescent MTS reagent derivative of Ethidium (E890700).