N-(adamantan-1-yl)-N'-{5-[3,5-bis(5-{2-[(adamantan-1-yl)(methyl)carbamoyl]acetamido}pentyl)phenyl]pentyl}-N''-methylpropanediamide

• ChemBase ID: 158203
• Molecular Formular: C63H96N6O6
• Molecular Mass: 1033.47294
• Monoisotopic Mass: 1032.73913482
• SMILES: CN(C(=O)CC(=O)NCCCCCc1cc(cc(c1)CCCCCNC(=O)CC(=O)N(C)C12CC3CC(C1)CC(C3)C2)CCCCCNC(=O)CC(=O)N(C)C12CC3CC(C1)CC(C3)C2)C12CC3CC(C1)CC(C3)C2
• Canonical SMILES: CN(C12CC3CC(C2)CC(C1)C3)C(=O)CC(=O)NCCCCCc1cc(CCCCCNC(=O)CC(=O)N(C23CC4CC(C3)CC(C2)C4)C)cc(c1)CCCCCNC(=O)CC(=O)N(C12CC3CC(C2)CC(C1)C3)C
• InChI: InChI=1S/C63H96N6O6/c1-67(61-34-46-22-47(35-61)24-48(23-46)36-61)58(73)31-55(70)64-16-10-4-7-13-43-19-44(14-8-5-11-17-65-56(71)32-59(74)68(2)62-37-49-25-50(38-62)27-51(26-49)39-62)21-45(20-43)15-9-6-12-18-66-57(72)33-60(75)69(3)63-40-52-28-53(41-63)30-54(29-52)42-63/h19-21,46-54H,4-18,22-42H2,1-3H3,(H,64,70)(H,65,71)(H,66,72)
• InChIKey: ODMHCQNFQKBJOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(adamantan-1-yl)-N'-{5-[3,5-bis(5-{2-[(adamantan-1-yl)(methyl)carbamoyl]acetamido}pentyl)phenyl]pentyl}-N''-methylpropanediamide
• IUPAC Traditional name: N-(adamantan-1-yl)-N'-{5-[3,5-bis(5-{2-[(adamantan-1-yl)(methyl)carbamoyl]acetamido}pentyl)phenyl]pentyl}-N''-methylpropanediamide
• Synonyms: ETH 5506; 1,3,5-Tris[10-(1-adamantyl)-7,9-dioxo-6,10-diazaundecyl]benzene; Magnesium ionophore VI; 1,3,5-三[10-(1-金刚烷基)-7,9-二氧代-6,10-二氮杂十一烷基]苯; 镁离子载体 VI

Database IDs

• CAS Number: 151058-38-7
• MDL Number: MFCD01867417
• PubChem SID: 162252339; 24882387
• PubChem CID: 3693610

CALCULATED PROPERTIES

• Acid pKa: 12.17849
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 8.546326
• LogD (pH = 7.4): 8.546318
• Log P: 8.546326
• Molar Refractivity: 296.2131 cm^3
• Polarizability: 115.7643 Å^3
• Polar Surface Area: 148.23 Å^2
• Rotatable Bonds: 27
• 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™
• Quality: function tested
• Empirical Formula (Hill Notation): C63H96N6O6

DETAILS

Sigma Aldrich - 63112

General description
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Other Notes
Lipophilic magnesium-selective ionophore (log PTLC=8.5) with sufficient selectivity for Mg2+ against the main interfering cations for serum measurments1,2
Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH