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

• ChemBase ID: 152004
• Molecular Formular: C26H38N4
• Molecular Mass: 406.60672
• Monoisotopic Mass: 406.30964724
• SMILES: CN(C)CCN(C)Cc1c2ccccc2c(c2c1cccc2)CN(C)CCN(C)C
• Canonical SMILES: CN(Cc1c2ccccc2c(c2c1cccc2)CN(CCN(C)C)C)CCN(C)C
• InChI: InChI=1S/C26H38N4/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
• InChIKey: KOLPZKQPBGVSAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-({[10-({[2-(dimethylamino)ethyl](methyl)amino}methyl)anthracen-9-yl]methyl}(methyl)amino)ethyl]dimethylamine
• IUPAC Traditional name: [2-({[10-({[2-(dimethylamino)ethyl](methyl)amino}methyl)anthracen-9-yl]methyl}(methyl)amino)ethyl]dimethylamine
• Synonyms: 9,10-Bis{N-[2-(dimethylamino)ethyl]methylaminomethyl}anthracene; N,N′-Bis(2-dimethylaminoethyl)-N,N′-dimethyl-9,10-anthracenedimethanamine; 9,10-双{N-[2-(二甲氨基)乙基]甲基氨基甲基}蒽; N,N′-双(2-二甲基氨基乙基)-N,N′-二甲基-9,10-蒽二甲胺

Database IDs

• CAS Number: 106712-13-4
• MDL Number: MFCD00144945
• Beilstein Number: 3628941
• PubChem SID: 162246150; 24848818
• PubChem CID: 990837

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: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97.0% (CHN)
• Empirical Formula (Hill Notation): C26H38N4

DETAILS

Sigma Aldrich - 14735

Other Notes
Chelation enhanced fluorescence with zinc ions1