[2-({[10-({[2-(dimethylamino)ethyl](methyl)amino}methyl)anthracen-9-yl]methyl}(methyl)amino)ethyl]dimethylamine; bis(dichlorozinc)

• ChemBase ID: 153101
• Molecular Formular: C26H38Cl4N4Zn2
• Molecular Mass: 679.17872
• Monoisotopic Mass: 674.04334196
• SMILES: CN(C)CCN(C)Cc1c2ccccc2c(c2c1cccc2)CN(C)CCN(C)C.Cl[Zn]Cl.Cl[Zn]Cl
• Canonical SMILES: CN(Cc1c2ccccc2c(c2c1cccc2)CN(CCN(C)C)C)CCN(C)C.Cl[Zn]Cl.Cl[Zn]Cl
• InChI: InChI=1S/C26H38N4.4ClH.2Zn/c1-27(2)15-17-29(5)19-25-21-11-7-9-13-23(21)26(20-30(6)18-16-28(3)4)24-14-10-8-12-22(24)25;;;;;;/h7-14H,15-20H2,1-6H3;4*1H;;/q;;;;;2*+2/p-4
• InChIKey: OGCKUBWDGFVSNZ-UHFFFAOYSA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-({[10-({[2-(dimethylamino)ethyl](methyl)amino}methyl)anthracen-9-yl]methyl}(methyl)amino)ethyl]dimethylamine; bis(dichlorozinc)
• IUPAC Traditional name: [2-({[10-({[2-(dimethylamino)ethyl](methyl)amino}methyl)anthracen-9-yl]methyl}(methyl)amino)ethyl]dimethylamine; bis(zinc chloride)
• Synonyms: 9,10-Bis(TMEDA)anthracene biszinc chloride complex; 9,10-Bis[N-(2-dimethylaminoethyl)methylaminomethyl]anthracene biszinc chloride complex; N,N′-Bis(2-dimethylaminoethyl)-N,N′-dimethyl-9,10-anthracenedimethanamine biszinc chloride complex

Database IDs

• CAS Number: 106682-14-8
• MDL Number: MFCD01862933
• PubChem SID: 162247241; 24848825
• PubChem CID: 13808086

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.764086
• LogD (pH = 7.4): -1.0258038
• Log P: 3.8722818
• Molar Refractivity: 132.082 cm^3
• Polarizability: 53.84668 Å^3
• Polar Surface Area: 12.96 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: acetonitrile: soluble; DMSO: soluble
• Fluorescence: λex 335 nm; λem 427 nm in acetonitrile

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥90% (TLC)
• Suitability: suitable for fluorescence
• Product Line: BioReagent
• Empirical Formula (Hill Notation): C26H38Cl4N4Zn2