3,6-bis(dimethylamino)-10-dodecylacridin-10-ium bromide

• ChemBase ID: 156704
• Molecular Formular: C29H44BrN3
• Molecular Mass: 514.58376
• Monoisotopic Mass: 513.27186042
• SMILES: CCCCCCCCCCCC[n+]1c2cc(ccc2cc2c1cc(cc2)N(C)C)N(C)C.[Br-]
• Canonical SMILES: CCCCCCCCCCCC[n+]1c2cc(ccc2cc2c1cc(cc2)N(C)C)N(C)C.[Br-]
• InChI: InChI=1S/C29H44N3.BrH/c1-6-7-8-9-10-11-12-13-14-15-20-32-28-22-26(30(2)3)18-16-24(28)21-25-17-19-27(31(4)5)23-29(25)32;/h16-19,21-23H,6-15,20H2,1-5H3;1H/q+1;/p-1
• InChIKey: UHXLXOOPBSHMQJ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-bis(dimethylamino)-10-dodecylacridin-10-ium bromide
• IUPAC Traditional name: 3,6-bis(dimethylamino)-10-dodecylacridin-10-ium bromide
• Synonyms: 3,6-Bis(dimethylamino)-10-dodecylacridinium bromide; Acridine orange-10-dodecyl bromide; 10-Dodecylacridine Orange Bromide

Database IDs

• CAS Number: 41387-42-2
• MDL Number: MFCD00081115
• Beilstein Number: 4088446
• PubChem SID: 162250841
• PubChem CID: 14671053

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9456038
• LogD (pH = 7.4): 3.9464855
• Log P: 3.9464967
• Molar Refractivity: 142.2507 cm^3
• Polarizability: 56.587852 Å^3
• Polar Surface Area: 10.36 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO: soluble; ethanol: soluble; methanol: soluble
• Melting Point: ≥250 °C(lit.)
• Fluorescence: λex 493 nm; λem 520 nm in methanol

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (HPCE)
• Grade: for fluorescence
• Empirical Formula (Hill Notation): C29H44BrN3