N-octadecyl-2-[2-(19-{2-[(octadecylcarbamoyl)methoxy]acetyl}-1,4,7,13,16-pentaoxa-10,19-diazacyclohenicosan-10-yl)-2-oxoethoxy]acetamide

• ChemBase ID: 158256
• Molecular Formular: C58H112N4O11
• Molecular Mass: 1041.53008
• Monoisotopic Mass: 1040.83276042
• SMILES: CCCCCCCCCCCCCCCCCCNC(=O)COCC(=O)N1CCOCCOCCN(CCOCCOCCOCC1)C(=O)COCC(=O)NCCCCCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCCCCNC(=O)COCC(=O)N1CCOCCOCCN(CCOCCOCCOCC1)C(=O)COCC(=O)NCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C58H112N4O11/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-59-55(63)51-72-53-57(65)61-37-41-67-45-46-68-42-38-62(40-44-70-48-50-71-49-47-69-43-39-61)58(66)54-73-52-56(64)60-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-54H2,1-2H3,(H,59,63)(H,60,64)
• InChIKey: LKKJODPUVIMZGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-octadecyl-2-[2-(19-{2-[(octadecylcarbamoyl)methoxy]acetyl}-1,4,7,13,16-pentaoxa-10,19-diazacyclohenicosan-10-yl)-2-oxoethoxy]acetamide
• IUPAC Traditional name: N-octadecyl-2-[2-(19-{2-[(octadecylcarbamoyl)methoxy]acetyl}-1,4,7,13,16-pentaoxa-10,19-diazacyclohenicosan-10-yl)-2-oxoethoxy]acetamide
• Synonyms: K23E1; 10,19-Bis[(octadecylcarbamoyl)methoxyacetyl]-1,4,7,13,16-pentaoxa-10,19-diazacycloheneicosane; Calcium ionophore V; 10,19-双[(十八烷基氨基甲酰基)甲氧基乙酰基]-1,4,7,13,16-五氧杂-10,19-二氮杂环二十一烷; 钙离子载体 V

Database IDs

• CAS Number: 160563-01-9
• MDL Number: MFCD00282784
• PubChem SID: 162252392; 24852720
• PubChem CID: 4614858

CALCULATED PROPERTIES

• Acid pKa: 14.9293375
• H Acceptors: 11
• H Donor: 2
• LogD (pH = 5.5): 10.793111
• LogD (pH = 7.4): 10.793111
• Log P: 10.793111
• Molar Refractivity: 294.8871 cm^3
• Polarizability: 116.51403 Å^3
• Polar Surface Area: 163.43 Å^2
• Rotatable Bonds: 42
• 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

• Purity: ≥95%
• Grade: Selectophore™
• Empirical Formula (Hill Notation): C58H112N4O11

DETAILS

Sigma Aldrich - 21203

General description
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Other Notes
Employed in highly calcium-selective membrane electrodes exhibit excellent selectivity toward alkali and earth alkali ions (log KPOT(Ca2+,Mg2+ = -5.0)) and extremely high lipophilicity (log PTLC ionophore: 14.6)1; Neutral ionophore used in a calcium-selective optode2,3
Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH