6-(diethylamino)-9-(2-{[8-(diethylamino)-11,12-dihydro-5H-10-oxa-5-azatetraphen-12-ylidene]carbamoyl}phenyl)-N,N-diethyl-3H-xanthen-3-iminium chloride

• ChemBase ID: 104591
• Molecular Formular: C48H50ClN5O3
• Molecular Mass: 780.3953
• Monoisotopic Mass: 779.36021817
• SMILES: [Cl-].CCN(CC)c1cc2c(NC3=C(C/C(=N\C(=O)c4ccccc4c4c5ccc(=[N+](CC)CC)cc5oc5c4ccc(c5)N(CC)CC)/c4c3cccc4)O2)cc1
• Canonical SMILES: CCN(c1ccc2c(c1)OC1=C(N2)c2ccccc2/C(=N/C(=O)c2ccccc2c2c3ccc(=[N+](CC)CC)cc3oc3c2ccc(c3)N(CC)CC)/C1)CC.[Cl-]
• InChI: InChI=1S/C48H49N5O3.ClH/c1-7-51(8-2)31-21-24-38-42(27-31)55-43-28-32(52(9-3)10-4)22-25-39(43)46(38)35-18-14-16-20-37(35)48(54)50-41-30-45-47(36-19-15-13-17-34(36)41)49-40-26-23-33(29-44(40)56-45)53(11-5)12-6;/h13-29H,7-12,30H2,1-6H3;1H
• InChIKey: GBYXMWRXCOWOPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(diethylamino)-9-(2-{[8-(diethylamino)-11,12-dihydro-5H-10-oxa-5-azatetraphen-12-ylidene]carbamoyl}phenyl)-N,N-diethyl-3H-xanthen-3-iminium chloride
• IUPAC Traditional name: 6-(diethylamino)-9-(2-{[8-(diethylamino)-5,11-dihydro-10-oxa-5-azatetraphen-12-ylidene]carbamoyl}phenyl)-N,N-diethylxanthen-3-iminium chloride
• Synonyms: RHODANILE BLUE

Database IDs

• CAS Number: 14969-56-3
• EC Number: 239-040-0
• PubChem SID: 162091902
• PubChem CID: 44134930

CALCULATED PROPERTIES

• Acid pKa: 16.114769
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 3.5334933
• LogD (pH = 7.4): 3.9980822
• Log P: 4.0082984
• Molar Refractivity: 256.0455 cm^3
• Polarizability: 86.14523 Å^3
• Polar Surface Area: 69.41 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: BP6700000

Product Information

• Purity: Dye Content ~80%

DETAILS

MP Biomedicals - 02156531

Dye content: ~ 80%
This biological stain is a complex of Rhodamine B and Nile Blue.