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1-Cyclohexyl-3-(2-Morpholinoethyl)Carbodiimide Metho-P-Toluenesulfonate
CAS: 2491-17-0 | C21H33N3O4S
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
2491-17-0
Molecular Formula:
C21H33N3O4S
Molecular Mass:
423.58 g/mol
Names and Synonyms:
1-Cyclohexyl-3-(2-Morpholinoethyl)Carbodiimide Metho-P-Toluenesulfonate
Morpholinium, 4-[2-[(cyclohexylcarbonimidoyl)amino]ethyl]-4-methyl-, 4-methylbenzenesulfonate (1:1)
Morpholinium, 4-[2-[(cyclohexylimidocarbonyl)amino]ethyl]-4-methyl-, p-toluenesulfonate
Morpholinium, 4-[2-[(cyclohexylcarbonimidoyl)amino]ethyl]-4-methyl-, salt with 4-methylbenzenesulfonic acid (1:1)
4-[2-[[(Cyclohexylimino)methylene]amino]ethyl]-4-methylmorpholinium p-toluenesulfonate
N-Cyclohexyl-N′-β-(4-methylmorpholinium)ethylcarbodiimide p-toluenesulfonate
N-Cyclohexyl-N′-[(N-methylmorpholinio)ethyl]carbodiimide p-toluenesulfonate
CME-carbodiimide
1-Cyclohexyl-3-(2-morpholinoethyl)carbodiimide metho-p-toluenesulfonate
N-Cyclohexyl-N′-[β-(4-methylmorpholinio)ethyl]carbodiimide p-toluenesulfonate
1-Cyclohexyl-3-(2-morpholinyl-(4)-ethyl)carbodiimide metho-p-toluenesulfonate
N-Cyclohexyl-N′-β-(4-methylmorpholinium)ethylcarbodiimide p-toluenesulfonate salt
1-Cyclohexyl-3-(2-morpholinoethyl)carbodiimide methyl-p-toluenesulfonate
1-Cyclohexyl-3-(2-morpholinoethyl)carbodiimide metho-p-toluenesulphonate
N-Cyclohexyl-N-[β-(4-methylmorpholinium)ethyl] carbodiimide p-toluenesulfonate
N-Cyclohexyl-N′-[β-(4-methylmorpholino)ethyl]carbodiimide p-toluenesulfonate
1-Cyclohexyl-3-(2-morpholinethyl)carbodiimide metho-p-toluenesulfonate
CHM
N-Cyclohexyl-N′-2-morpholinyl(4)ethylcarbodiimide methyl p-toluenesulfonate
CMCT
NSC 231596
Identifiers:
SMILES:
C[N+]1(CCN=C=NC2CCCCC2)CCOCC1.Cc1ccc(S(=O)(=O)[O-])cc1
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
Key Properties
Melting Point
113-115 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 423.58 g/mol | CAS Common Chemistry |
| 423.57900000000006 g/mol | RDKit | |
| 423.21917753599996 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)([O-])C1=CC=C(C=C1)C.C(=NCC[N+]1(C)CCOCC1)=NC2CCCCC2 | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=GBCAVSYHPPARHX-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 113-115 °C | CAS Common Chemistry |
| Name | 1-Cyclohexyl-3-(2-morpholinoethyl)carbodiimide metho-p-toluenesulfonate | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 91.15 Ų | RDKit |
| LogP | 2.868920000000001 | RDKit |
| Molar Refractivity | 112.34960000000007 | RDKit |
