zinc(2+) ion 3,6-bis(dimethylamino)acridin-10-ium trichloride

• ChemBase ID: 302325
• Molecular Formular: C17H20Cl3N3Zn
• Molecular Mass: 438.0998
• Monoisotopic Mass: 435.0014227
• SMILES: CN(C)c1ccc2cc3ccc(cc3[nH+]c2c1)N(C)C.[Cl-].[Cl-].[Cl-].[Zn+2]
• Canonical SMILES: CN(c1ccc2c(c1)[nH+]c1c(c2)ccc(c1)N(C)C)C.[Cl-].[Cl-].[Cl-].[Zn+2]
• InChI: InChI=1S/C17H19N3.3ClH.Zn/c1-19(2)14-7-5-12-9-13-6-8-15(20(3)4)11-17(13)18-16(12)10-14;;;;/h5-11H,1-4H3;3*1H;/q;;;;+2/p-2
• InChIKey: VADJQOXWNSPOQA-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: zinc(2+) ion 3,6-bis(dimethylamino)acridin-10-ium trichloride
• IUPAC Traditional name: zinc(2+) ion 3,6-bis(dimethylamino)acridin-10-ium trichloride
• Synonyms: 3,6-Bis(dimethylamino)acridine hydrochloride zinc chloride double salt; C.I. 46005; Acridine Orange; 吖啶橙

Database IDs

• CAS Number: 10127-02-3
• EC Number: 233-353-6
• MDL Number: MFCD00081043
• Beilstein Number: 3734978

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0666623
• LogD (pH = 7.4): 2.9319835
• Log P: 3.7223153
• Molar Refractivity: 86.6724 cm^3
• Polarizability: 34.510693 Å^3
• Polar Surface Area: 20.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Hygroscopic
• RTECS: AR7600000
• Risk Statements: 68
• Safety Statements: 36/37
• TSCA Listed: 否
• GHS Pictograms: GHS08
• GHS Hazard statements: H341
• GHS Precautionary statements: P281-P201-P202-P308+P313-P405-P501A

Product Information

• Purity: dye content 55-65%

REFERENCES

• Biological stain.