4-{2-[(N-cyclohexylcarboximidoyl)amino]ethyl}-4-methylmorpholin-4-ium 4-methylbenzene-1-sulfonate

• ChemBase ID: 150199
• Molecular Formular: C21H33N3O4S
• Molecular Mass: 423.56942
• Monoisotopic Mass: 423.21917755
• SMILES: Cc1ccc(cc1)S(=O)(=O)[O-].C[N+]1(CCOCC1)CCN=C=NC1CCCCC1
• Canonical SMILES: C[N+]1(CCOCC1)CCN=C=NC1CCCCC1.Cc1ccc(cc1)S(=O)(=O)[O-]
• InChI: InChI=1S/C14H26N3O.C7H8O3S/c1-17(9-11-18-12-10-17)8-7-15-13-16-14-5-3-2-4-6-14;1-6-2-4-7(5-3-6)11(8,9)10/h14H,2-12H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
• InChIKey: GBCAVSYHPPARHX-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[(N-cyclohexylcarboximidoyl)amino]ethyl}-4-methylmorpholin-4-ium 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: 4-[2-(N-cyclohexylcarboximidoylamino)ethyl]-4-methylmorpholin-4-ium tosylate
• Synonyms: 4-[2-[(Cyclohexylcarbonimidoyl)amino]ethyl]-4-methylmorpholinium p-toluenesulfonate; N-Cyclohexyl-N′-(β-[N-methylmorpholino]ethyl)carbodiimide p-toluenesulfonate salt; CMC metho-p-toluenesulfonate; CMC; Morpho CDI; N-Cyclohexyl-N′-(2-morpholinoethyl)carbodiimide methyl-p-toluenesulfonate; N-Cyclohexyl-N′-(β-[N-methylmorpholino]ethyl)carbodiimide p-toluenesulfonate; CME-CDI; N-Cyclohexyl-N′-(2-morpholinoethyl)carbodiimide metho-p-toluenesulfonate

Database IDs

• CAS Number: 2491-17-0
• EC Number: 219-650-3
• MDL Number: MFCD00011979
• Beilstein Number: 3872192
• PubChem SID: 162244360; 24857730; 24892296
• PubChem CID: 17220

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.3693607
• LogD (pH = 7.4): -2.369206
• Log P: -2.369204
• Molar Refractivity: 84.3134 cm^3
• Polarizability: 28.3603 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113-115 °C(lit.); 114-120 °C; 115-120 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: ≥97% (CHN); ≥97.0% (CHN); ≥99.0% (CHN); 95%
• Grade: purum
• Ignition Residue: ≤0.1% (as SO4)
• Empirical Formula (Hill Notation): C14H26N3O · C7H7O3S

DETAILS

Sigma Aldrich - C1011

Application
Water-soluble condensing reagent for peptide synthesis, reagent used for coupling ligands to carriers in affinity chromatography.
Biochem/physiol Actions
N-Cyclohexyl-N′-(2-morpholinoethyl)carbodiimide (CMCT) selectively modifies/derivitizes all pseudouridine, thiouridine and 2-methylthio-6-isopentenyladenosine nucleosides for detection by methods such as matrix-assisted laser desorption/ionization mass spectrometry. CMCT, a water-soluble condensing reagent for peptide synthesis, is used as a reagent for coupling ligands to carriers in affinity chromatography.

Sigma Aldrich - 29469

Application
Water-soluble condensing reagent for peptide synthesis, reagent used for coupling ligands to carriers in affinity chromatography.

Sigma Aldrich - C106402

Packaging
5, 25 g in glass bottle
Application
Employed in a facile sequencing technique for pseudouridylate residues in RNA.1

Sigma Aldrich - 29470

Application
Water-soluble condensing reagent for peptide synthesis, reagent used for coupling ligands to carriers in affinity chromatography.