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

• ChemBase ID: 158747
• Molecular Formular: C48H48ClN5O3
• Molecular Mass: 778.37942
• Monoisotopic Mass: 777.3445681
• SMILES: CCN(CC)c1ccc2c(c1)oc1cc(=[N+](CC)CC)ccc1c2c1ccccc1C(=O)/N=c/1\cc2oc3cc(ccc3nc2c2c1cccc2)N(CC)CC.[Cl-]
• Canonical SMILES: CCN(c1ccc2c(c1)oc1c(c2c2ccccc2C(=O)/N=c/2\cc3oc4cc(ccc4nc3c3c2cccc3)N(CC)CC)ccc(=[N+](CC)CC)c1)CC.[Cl-]
• InChI: InChI=1S/C48H48N5O3.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;/h13-30H,7-12H2,1-6H3;1H/q+1;/p-1
• InChIKey: UYQVPCFMVWEDCA-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(diethylamino)-9-(2-{[8-(diethylamino)-12H-10-oxa-5-azatetraphen-12-ylidene]carbamoyl}phenyl)-N,N-diethyl-3H-xanthen-3-iminium chloride; 6-(diethylamino)-9-(2-{[(12E)-8-(diethylamino)-12H-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)-10-oxa-5-azatetraphen-12-ylidene]carbamoyl}phenyl)-N,N-diethylxanthen-3-iminium chloride; 6-(diethylamino)-9-(2-{[(12E)-8-(diethylamino)-10-oxa-5-azatetraphen-12-ylidene]carbamoyl}phenyl)-N,N-diethylxanthen-3-iminium chloride
• Synonyms: Rhodanile Blue; 罗丹宁蓝

Database IDs

• CAS Number: 14969-56-3
• EC Number: 239-040-0
• MDL Number: MFCD19105661; MFCD00011937
• PubChem SID: 24847461; 162252883
• PubChem CID: 73372

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 5.1448483
• LogD (pH = 7.4): 5.177744
• Log P: 5.1781726
• Molar Refractivity: 255.7233 cm^3
• Polarizability: 85.6308 Å^3
• Polar Surface Area: 69.74 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Absorption Wavelength: λmax 552 nm; λmax 630 nm (2nd)

Safety Information

• RTECS: BP6700000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 36-40; 40
• Safety Statements: 22-36; 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H351; H351-H319
• GHS Precautionary statements: P280-P281-P305+P351+P338-P308+P313-P405-P501A; P281
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Compostion: Dye content, 75%
• Empirical Formula (Hill Notation): C48H48ClN5O3

DETAILS

Sigma Aldrich - 121495

Application
Biological stain
Packaging
5 g in glass bottle