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

• ChemBase ID: 162286
• Molecular Formular: C28H29Br2N3O4
• Molecular Mass: 631.35556
• Monoisotopic Mass: 629.05248042
• SMILES: c1(cc2c(cc1)c1c([n+](c2c2ccccc2)CCCBr)cc(cc1)NC(=O)OCC)NC(=O)OCC.[Br-]
• Canonical SMILES: BrCCC[n+]1c2cc(ccc2c2c(c1c1ccccc1)cc(cc2)NC(=O)OCC)NC(=O)OCC.[Br-]
• InChI: InChI=1S/C28H28BrN3O4.BrH/c1-3-35-27(33)30-20-11-13-22-23-14-12-21(31-28(34)36-4-2)18-25(23)32(16-8-15-29)26(24(22)17-20)19-9-6-5-7-10-19;/h5-7,9-14,17-18H,3-4,8,15-16H2,1-2H3,(H,30,33);1H
• InChIKey: FEKABAHLFSPQDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-bromopropyl)-3,8-bis[(ethoxycarbonyl)amino]-6-phenylphenanthridin-5-ium bromide
• IUPAC Traditional name: 5-(3-bromopropyl)-3,8-bis[(ethoxycarbonyl)amino]-6-phenylphenanthridin-5-ium bromide
• Synonyms: 5-(3-Bromopropyl)-3,8-bis[(ethoxycarbonyl)amino]-6-phenyl-phenanthridinium Bromide; 3,8-Bis(ethoxycarbonylamino)-5-(3-bromopropyl)-6-phenyl-phenanthridinium Bromide

Database IDs

• CAS Number: 62113-49-9
• PubChem SID: 162256421
• PubChem CID: 6454345

CALCULATED PROPERTIES

• Acid pKa: 12.374919
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7253499
• LogD (pH = 7.4): 1.7253455
• Log P: 1.7253499
• Molar Refractivity: 147.5107 cm^3
• Polarizability: 58.46007 Å^3
• Polar Surface Area: 80.54 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Yellow Solid
• Melting Point: 248-250°C