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

• ChemBase ID: 131069
• Molecular Formular: C24H46N2O2
• Molecular Mass: 394.63424
• Monoisotopic Mass: 394.35592872
• SMILES: CC(C)CN(CC(C)C)C(=O)[C@@H]1CCCC[C@@H]1C(=O)N(CC(C)C)CC(C)C
• Canonical SMILES: CC(CN(C(=O)[C@@H]1CCCC[C@@H]1C(=O)N(CC(C)C)CC(C)C)CC(C)C)C
• InChI: InChI=1S/C24H46N2O2/c1-17(2)13-25(14-18(3)4)23(27)21-11-9-10-12-22(21)24(28)26(15-19(5)6)16-20(7)8/h17-22H,9-16H2,1-8H3/t21-,22+
• InChIKey: GPFAWYFTCKIPRA-SZPZYZBQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S)-1-N,1-N,2-N,2-N-tetrakis(2-methylpropyl)cyclohexane-1,2-dicarboxamide
• IUPAC Traditional name: (1R,2S)-1-N,1-N,2-N,2-N-tetrakis(2-methylpropyl)cyclohexane-1,2-dicarboxamide
• Synonyms: ETH 1644; Lithium ionophore II; N,N,N′,N′-Tetraisobutyl-cis-cyclohexane-1,2-dicarboxamide; N,N,N′,N′-四异丁基-顺式-环己烷-1,2-二甲酰胺; 锂离子载体 II

Database IDs

• CAS Number: 80547-18-8
• MDL Number: MFCD00042968
• Beilstein Number: 6428727
• PubChem SID: 24896064; 24882242; 162225347
• PubChem CID: 133502

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.3708878
• LogD (pH = 7.4): 5.370932
• Log P: 5.3709326
• Molar Refractivity: 118.2938 cm^3
• Polarizability: 46.62563 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: 100 °C; 212 °F

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Grade: Selectophore™
• Quality: function tested
• Empirical Formula (Hill Notation): C24H46N2O2

DETAILS

Sigma Aldrich - 62559

General description
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Other Notes
Neutral ionophore for a lithium ion-selective solvent polymeric membrane; 1,2
Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH