N,N-dicyclohexyl-2-{[(dicyclohexylcarbamoyl)methyl]sulfanyl}acetamide

• ChemBase ID: 157461
• Molecular Formular: C28H48N2O2S
• Molecular Mass: 476.75792
• Monoisotopic Mass: 476.34364979
• SMILES: C1CCC(CC1)N(C1CCCCC1)C(=O)CSCC(=O)N(C1CCCCC1)C1CCCCC1
• Canonical SMILES: O=C(N(C1CCCCC1)C1CCCCC1)CSCC(=O)N(C1CCCCC1)C1CCCCC1
• InChI: InChI=1S/C28H48N2O2S/c31-27(29(23-13-5-1-6-14-23)24-15-7-2-8-16-24)21-33-22-28(32)30(25-17-9-3-10-18-25)26-19-11-4-12-20-26/h23-26H,1-22H2
• InChIKey: BUESTOLSNRTEQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dicyclohexyl-2-{[(dicyclohexylcarbamoyl)methyl]sulfanyl}acetamide
• IUPAC Traditional name: N,N-dicyclohexyl-2-{[(dicyclohexylcarbamoyl)methyl]sulfanyl}acetamide
• Synonyms: N,N,N′,N′-Tetracyclohexyl-2,2′-thiodiacetamide; Copper(II) Ionophore IV; N,N,N′,N′-四环己基-2,2′-硫代二乙酰胺; 铜 (II) 离子载体 IV

Database IDs

• CAS Number: 849629-03-4
• MDL Number: MFCD09265201
• PubChem SID: 24873347; 162251598
• PubChem CID: 16213692

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.0347795
• LogD (pH = 7.4): 6.0347795
• Log P: 6.0347795
• Molar Refractivity: 138.6441 cm^3
• Polarizability: 54.86915 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 8
• 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): C28H48N2O2S

DETAILS

Sigma Aldrich - 50242

General description
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Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH