1-(3-carboxypropyl)-11-ethyl-1,2,3,4,8,9,10,11-octahydro-13λ4-oxa-1,6,11-triazapentacen-13-ylium

• ChemBase ID: 174847
• Molecular Formular: C24H28N3O3+
• Molecular Mass: 406.49742
• Monoisotopic Mass: 406.21306677
• SMILES: C1CCc2c(N1CCCC(=O)O)cc1c(c2)nc2c([o+]1)cc1c(c2)CCCN1CC
• Canonical SMILES: CCN1CCCc2c1cc1[o+]c3cc4N(CCCC(=O)O)CCCc4cc3nc1c2
• InChI: InChI=1S/C24H27N3O3/c1-2-26-9-3-6-16-12-18-22(14-20(16)26)30-23-15-21-17(13-19(23)25-18)7-4-10-27(21)11-5-8-24(28)29/h12-15H,2-11H2,1H3/p+1
• InChIKey: PPHZUAWXHMGPCR-UHFFFAOYSA-O

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-carboxypropyl)-11-ethyl-1,2,3,4,8,9,10,11-octahydro-13λ^4-oxa-1,6,11-triazapentacen-13-ylium
• IUPAC Traditional name: 1-(3-carboxypropyl)-11-ethyl-2,3,4,8,9,10-hexahydro-13λ^4-oxa-1,6,11-triazapentacen-13-ylium
• Synonyms: 1-(3-carboxypropyl)-11-ethyl-1,2,3,4,8,9,10,11-octahydro-dipyrido[3,2-b:2',3'-i]phenoxazin-13-ium; MR 121 Cation; MR 121

Database IDs

• CAS Number: 185308-24-1
• PubChem SID: 164230757
• PubChem CID: 15333202

CALCULATED PROPERTIES

• Acid pKa: 4.762686
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.304002
• LogD (pH = 7.4): 2.5278463
• Log P: 5.114788
• Molar Refractivity: 118.6791 cm^3
• Polarizability: 46.262722 Å^3
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - M750100

A fluorescent dye.The dye fluorescence was excited by a pulsed diode laser emitting at 630 nm. The fluorescence decay was detected by an avalanche photodiode using a single-filter system.

REFERENCES

• Prober, J., et al.: Science, 238, 336 (1987)
• Ju, J., et al.: Nature Med., 2, 246 (1987)
• Seidel, C., et al.: J. Phys. Chem., 100, 5541(1987)