N-{2-[(3,6-diaminoacridin-9-yl)amino]ethyl}-5-{2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl}pentanamide

• ChemBase ID: 159530
• Molecular Formular: C25H31N7O2S
• Molecular Mass: 493.62434
• Monoisotopic Mass: 493.22599427
• SMILES: N(CCNC(=O)CCCCC1SCC2C1NC(=O)N2)c1c2c(nc3c1ccc(c3)N)cc(cc2)N
• Canonical SMILES: O=C(NCCNc1c2ccc(cc2nc2c1ccc(c2)N)N)CCCCC1SCC2C1NC(=O)N2
• InChI: InChI=1S/C25H31N7O2S/c26-14-5-7-16-18(11-14)30-19-12-15(27)6-8-17(19)23(16)29-10-9-28-22(33)4-2-1-3-21-24-20(13-35-21)31-25(34)32-24/h5-8,11-12,20-21,24H,1-4,9-10,13,26-27H2,(H,28,33)(H,29,30)(H2,31,32,34)
• InChIKey: YWYQMAHVCTUSQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(3,6-diaminoacridin-9-yl)amino]ethyl}-5-{2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl}pentanamide
• IUPAC Traditional name: N-{2-[(3,6-diaminoacridin-9-yl)amino]ethyl}-5-{2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl}pentanamide
• Synonyms: 3,6-Bis(amino)-9-biotinylamidoethylamino)acridine; Acriflavin-Biotin Conjugate

Database IDs

• CAS Number: 1041387-90-9
• PubChem SID: 162253665
• PubChem CID: 4295236

CALCULATED PROPERTIES

• Acid pKa: 13.493362
• H Acceptors: 6
• H Donor: 6
• LogD (pH = 5.5): -0.8123994
• LogD (pH = 7.4): -0.8019345
• Log P: 0.88578594
• Molar Refractivity: 140.4529 cm^3
• Polarizability: 55.107937 Å^3
• Polar Surface Area: 147.19 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol; Water
• Apperance: Yellow Solid
• Melting Point: 180°C (dec.)

Safety Information

• Storage Condition: -20°C Freezer