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2491-17-0 molecular structure
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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 and InChIs

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

Cite this record

CBID:150199 http://www.chembase.cn/molecule-150199.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
2491-17-0
EC Number
219-650-3
MDL Number
MFCD00011979
Beilstein Number
3872192
PubChem SID
162244360
24857730
24892296
PubChem CID
17220

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 17220 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.3693607  LogD (pH = 7.4) -2.369206 
Log P -2.369204  Molar Refractivity 84.3134 cm3
Polarizability 28.3603 Å3 Polar Surface Area 33.95 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
113-115 °C(lit.) expand Show data source
114-120 °C expand Show data source
115-120 °C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥97% (CHN) expand Show data source
≥97.0% (CHN) expand Show data source
≥99.0% (CHN) expand Show data source
95% expand Show data source
Grade
purum expand Show data source
Ignition Residue
≤0.1% (as SO4) expand Show data source
Empirical Formula (Hill Notation)
C14H26N3O · C7H7O3S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - C1011 external link
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 external link
Application
Water-soluble condensing reagent for peptide synthesis, reagent used for coupling ligands to carriers in affinity chromatography.
Sigma Aldrich - C106402 external link
Packaging
5, 25 g in glass bottle
Application
Employed in a facile sequencing technique for pseudouridylate residues in RNA.1
Sigma Aldrich - 29470 external link
Application
Water-soluble condensing reagent for peptide synthesis, reagent used for coupling ligands to carriers in affinity chromatography.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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