1,4-bis(pentylamino)-9,10-dihydroanthracene-9,10-dione

• ChemBase ID: 104451
• Molecular Formular: C24H30N2O2
• Molecular Mass: 378.5072
• Monoisotopic Mass: 378.23072821
• SMILES: CCCCCNc1c2C(=O)c3c(cccc3)C(=O)c2c(NCCCCC)cc1
• Canonical SMILES: CCCCCNc1ccc(c2c1C(=O)c1c(C2=O)cccc1)NCCCCC
• InChI: InChI=1S/C24H30N2O2/c1-3-5-9-15-25-19-13-14-20(26-16-10-6-4-2)22-21(19)23(27)17-11-7-8-12-18(17)24(22)28/h7-8,11-14,25-26H,3-6,9-10,15-16H2,1-2H3
• InChIKey: RHGBRYSELHPAFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-bis(pentylamino)-9,10-dihydroanthracene-9,10-dione
• IUPAC Traditional name: 1,4-bis(pentylamino)anthracene-9,10-dione
• Synonyms: Amino-quinone; 1,4-Bis(pentylamino)-anthraquinone; Solvent Blue 14; OIL BLUE N; Oil Blue N

Database IDs

• CAS Number: 2646-15-3
• EC Number: 220-161-2
• MDL Number: MFCD00001200
• PubChem SID: 162091643; 24864388
• PubChem CID: 75847
• Color Index Number: 61555

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 6.6268888
• LogD (pH = 7.4): 6.700178
• Log P: 6.7011976
• Molar Refractivity: 118.4878 cm^3
• Polarizability: 44.01718 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 112°C; 112-114 °C(lit.); 112-114°C
• Absorption Wavelength: λmax 596 nm; λmax 644 nm (2nd)

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• German water hazard class: 3

Product Information

• Compostion: Dye content, 96%
• Empirical Formula (Hill Notation): C24H30N2O2

DETAILS

MP Biomedicals - 05203938

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02155982

C.I. 61555 (1,4-Bis(pentylamino)-anthraquinone; Solvent Blue 14)

Sigma Aldrich - 391557

Packaging
5, 25 g in glass bottle