12-[(dichloro-1,3,5-triazin-2-yl)oxy]-N,N-diethyl-8H-10-oxa-5-azatetraphen-8-iminium chloride

• ChemBase ID: 167304
• Molecular Formular: C23H18Cl3N5O2
• Molecular Mass: 502.78032
• Monoisotopic Mass: 501.05260788
• SMILES: c12c(cc(c3c1cccc3)Oc1nc(nc(n1)Cl)Cl)oc1c(n2)ccc(=[N+](CC)CC)c1.[Cl-]
• Canonical SMILES: CC[N+](=c1ccc2c(c1)oc1c(n2)c2ccccc2c(c1)Oc1nc(Cl)nc(n1)Cl)CC.[Cl-]
• InChI: InChI=1S/C23H18Cl2N5O2.ClH/c1-3-30(4-2)13-9-10-16-18(11-13)31-19-12-17(32-23-28-21(24)27-22(25)29-23)14-7-5-6-8-15(14)20(19)26-16;/h5-12H,3-4H2,1-2H3;1H/q+1;/p-1
• InChIKey: AUZKZCKHIJIKDR-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-[(dichloro-1,3,5-triazin-2-yl)oxy]-N,N-diethyl-8H-10-oxa-5-azatetraphen-8-iminium chloride
• IUPAC Traditional name: 12-[(dichloro-1,3,5-triazin-2-yl)oxy]-N,N-diethyl-10-oxa-5-azatetraphen-8-iminium chloride
• Synonyms: [5-(4,6-Dichloro-s-triazin-2-yl)-9H-benzo[a]phenoxazin-9-ylidene]diethyl-ammonium Chloride; 9-Diethylamino-5-(4,6-dichloro-s-triazinyl)-9H-benzo[a]phenoxazine Chloride

Database IDs

• CAS Number: 28249-90-3
• PubChem SID: 162261437
• PubChem CID: 46781278

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.3793786
• LogD (pH = 7.4): 2.3793788
• Log P: 2.3793788
• Molar Refractivity: 142.6041 cm^3
• Polarizability: 48.387276 Å^3
• Polar Surface Area: 72.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - D443600

This fluorescent compound shows biostatic, biocidal, crosslinking, and polymerizing properties.

REFERENCES

• Lewis, M.R., et al.: Cancer Res., 9, 736 (1949)