N-(adamantan-1-yl)-3-(16-{2-[(adamantan-1-yl)carbamoyl]acetyl}-1,4,10,13-tetraoxa-7,16-diazacyclooctadecan-7-yl)-3-oxopropanamide

• ChemBase ID: 157690
• Molecular Formular: C38H60N4O8
• Molecular Mass: 700.905
• Monoisotopic Mass: 700.4411149
• SMILES: C1COCCOCCN(CCOCCOCCN1C(=O)CC(=O)NC12CC3CC(C1)CC(C3)C2)C(=O)CC(=O)NC12CC3CC(C1)CC(C3)C2
• Canonical SMILES: O=C(N1CCOCCOCCN(CCOCCOCC1)C(=O)CC(=O)NC12CC3CC(C2)CC(C1)C3)CC(=O)NC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C38H60N4O8/c43-33(39-37-21-27-13-28(22-37)15-29(14-27)23-37)19-35(45)41-1-5-47-9-10-49-7-3-42(4-8-50-12-11-48-6-2-41)36(46)20-34(44)40-38-24-30-16-31(25-38)18-32(17-30)26-38/h27-32H,1-26H2,(H,39,43)(H,40,44)
• InChIKey: IPVOJCDBVJUPRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(adamantan-1-yl)-3-(16-{2-[(adamantan-1-yl)carbamoyl]acetyl}-1,4,10,13-tetraoxa-7,16-diazacyclooctadecan-7-yl)-3-oxopropanamide
• IUPAC Traditional name: N-(adamantan-1-yl)-3-(16-{2-[(adamantan-1-yl)carbamoyl]acetyl}-1,4,10,13-tetraoxa-7,16-diazacyclooctadecan-7-yl)-3-oxopropanamide
• Synonyms: K22B5; 4,13-[Bis(N-adamantylcarbamoyl)acetyl]-1,7,10,16,tetraoxa-4,13-diazacyclooctadecane; Magnesium ionophore VII; 4,13-[双(N-金刚烷基氨基甲酰基)乙酰基]-1,7,10,16-四氧-4,13-二氮环十八烷; 镁离子载体 VII

Database IDs

• CAS Number: 156210-12-7
• MDL Number: MFCD07785359
• PubChem SID: 24844947; 162251827
• PubChem CID: 16210994

CALCULATED PROPERTIES

• Acid pKa: 12.328649
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 1.1039122
• LogD (pH = 7.4): 1.1039072
• Log P: 1.1039124
• Molar Refractivity: 186.1142 cm^3
• Polarizability: 73.30775 Å^3
• Polar Surface Area: 135.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 85-90 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Grade: Selectophore™
• Quality: function tested
• Empirical Formula (Hill Notation): C38H60N4O8

DETAILS

Sigma Aldrich - 00744

General description
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Other Notes
Mg-ionophore with excellent selectivity1,2
Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH