(1R,2S)-1-N,1-N-dicyclohexyl-2-N,2-N-bis(2-methylpropyl)cyclohexane-1,2-dicarboxamide

• ChemBase ID: 158371
• Molecular Formular: C28H50N2O2
• Molecular Mass: 446.7088
• Monoisotopic Mass: 446.38722885
• SMILES: CC(C)CN(CC(C)C)C(=O)[C@H]1CCCC[C@H]1C(=O)N(C1CCCCC1)C1CCCCC1
• Canonical SMILES: CC(CN(C(=O)[C@H]1CCCC[C@H]1C(=O)N(C1CCCCC1)C1CCCCC1)CC(C)C)C
• InChI: InChI=1S/C28H50N2O2/c1-21(2)19-29(20-22(3)4)27(31)25-17-11-12-18-26(25)28(32)30(23-13-7-5-8-14-23)24-15-9-6-10-16-24/h21-26H,5-20H2,1-4H3/t25-,26+/m0/s1
• InChIKey: QGKITQHJONXIQV-IZZNHLLZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S)-1-N,1-N-dicyclohexyl-2-N,2-N-bis(2-methylpropyl)cyclohexane-1,2-dicarboxamide
• IUPAC Traditional name: (1R,2S)-1-N,1-N-dicyclohexyl-2-N,2-N-bis(2-methylpropyl)cyclohexane-1,2-dicarboxamide
• Synonyms: ETH 1810; N,N-Dicyclohexyl-N′,N′-diisobutyl-cis-cyclohexane-1,2-dicarboxamide; Lithium ionophore III; N,N-二环己基-N′,N′-二异丁基-顺式-环己烷-1,2-二甲酰胺; 锂离子载体 III

Database IDs

• CAS Number: 99281-50-2
• MDL Number: MFCD00077936
• Beilstein Number: 6536266
• PubChem SID: 162252507; 24882241
• PubChem CID: 13828230

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.4807935
• LogD (pH = 7.4): 6.4808664
• Log P: 6.4808674
• Molar Refractivity: 132.8338 cm^3
• Polarizability: 52.535698 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 110-112 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 37
• Safety Statements: 22-24/25
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Grade: Selectophore™
• Quality: function tested
• Empirical Formula (Hill Notation): C28H50N2O2

DETAILS

Sigma Aldrich - 62558

General description
Visit our Sensor Applications portal to learn more.
Other Notes
Lithium ionophore used in liquid membrane electrodes for the determination of Li concentration in blood1
Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH