2-[2-(acridin-9-yl)ethenyl]-5-(diethylamino)phenyl octadecanoate

• ChemBase ID: 156835
• Molecular Formular: C43H58N2O2
• Molecular Mass: 634.93282
• Monoisotopic Mass: 634.44982911
• SMILES: CCCCCCCCCCCCCCCCCC(=O)Oc1cc(ccc1/C=C/c1c2ccccc2nc2c1cccc2)N(CC)CC
• Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)Oc1cc(ccc1/C=C/c1c2ccccc2nc2c1cccc2)N(CC)CC
• InChI: InChI=1S/C43H58N2O2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29-43(46)47-42-34-36(45(5-2)6-3)32-30-35(42)31-33-37-38-25-21-23-27-40(38)44-41-28-24-22-26-39(37)41/h21-28,30-34H,4-20,29H2,1-3H3
• InChIKey: FVPMDBGEVFDTLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(acridin-9-yl)ethenyl]-5-(diethylamino)phenyl octadecanoate
• IUPAC Traditional name: 2-[2-(acridin-9-yl)ethenyl]-5-(diethylamino)phenyl octadecanoate
• Synonyms: 2-[2-(9-Acridinyl)vinyl]-5-(diethylamino)phenyl stearate; 9-[4-Diethylamino-2-(octadecanoyloxy)styryl]acridine; Chromoionophore XIV; 2-[2-(9-吖啶基)乙烯基]-5-(二乙胺基)苯基硬脂酸酯; 9-[4-二乙胺基-2-(十八酰氧基)苯乙烯基]吖啶; 生色离子载体 XIV

Database IDs

• CAS Number: 251109-61-2
• MDL Number: MFCD05865262
• PubChem SID: 162250972; 24889016
• PubChem CID: 16218661

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 12.691976
• LogD (pH = 7.4): 13.599776
• Log P: 13.644055
• Molar Refractivity: 200.2124 cm^3
• Polarizability: 80.27983 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 23
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

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

Product Information

• Grade: Selectophore™
• Empirical Formula (Hill Notation): C43H58N2O2

DETAILS

Sigma Aldrich - 87967

General description
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Other Notes
This dye can be used together with Calcium Ionophore VI, Fluka 72385, to make optode membranes with excellent operating characteristics and the sensitivity can be tuned by variation of the sample pH. A high selectivity for Ca2+ against alkali metals can be achieved with these membranes. Used as chromoionophore in optode membranes1
Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH