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Molecule
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
Identifiers
CAS Registry Number
2491-17-0
SMILES
C[N+]1(CCN=C=NC2CCCCC2)CCOCC1.Cc1ccc(S(=O)(=O)[O-])cc1
InChI Key
GBCAVSYHPPARHX-UHFFFAOYSA-M
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
Names and Synonyms
- 1-Cyclohexyl-3-(2-Morpholinoethyl)Carbodiimide Metho-P-Toluenesulfonate Synonym
- Morpholinium, 4-[2-[(cyclohexylcarbonimidoyl)amino]ethyl]-4-methyl-, 4-methylbenzenesulfonate (1:1) Synonym
- Morpholinium, 4-[2-[(cyclohexylimidocarbonyl)amino]ethyl]-4-methyl-, p-toluenesulfonate Synonym
- Morpholinium, 4-[2-[(cyclohexylcarbonimidoyl)amino]ethyl]-4-methyl-, salt with 4-methylbenzenesulfonic acid (1:1) Synonym
- 4-[2-[[(Cyclohexylimino)methylene]amino]ethyl]-4-methylmorpholinium p-toluenesulfonate Synonym
- N-Cyclohexyl-N′-β-(4-methylmorpholinium)ethylcarbodiimide p-toluenesulfonate Synonym
- N-Cyclohexyl-N′-[(N-methylmorpholinio)ethyl]carbodiimide p-toluenesulfonate Synonym
- CME-carbodiimide Synonym
- 1-Cyclohexyl-3-(2-morpholinoethyl)carbodiimide metho-p-toluenesulfonate Synonym
- N-Cyclohexyl-N′-[β-(4-methylmorpholinio)ethyl]carbodiimide p-toluenesulfonate Synonym
- 1-Cyclohexyl-3-(2-morpholinyl-(4)-ethyl)carbodiimide metho-p-toluenesulfonate Synonym
- N-Cyclohexyl-N′-β-(4-methylmorpholinium)ethylcarbodiimide p-toluenesulfonate salt Synonym
- 1-Cyclohexyl-3-(2-morpholinoethyl)carbodiimide methyl-p-toluenesulfonate Synonym
- 1-Cyclohexyl-3-(2-morpholinoethyl)carbodiimide metho-p-toluenesulphonate Synonym
- N-Cyclohexyl-N-[β-(4-methylmorpholinium)ethyl] carbodiimide p-toluenesulfonate Synonym
- N-Cyclohexyl-N′-[β-(4-methylmorpholino)ethyl]carbodiimide p-toluenesulfonate Synonym
- 1-Cyclohexyl-3-(2-morpholinethyl)carbodiimide metho-p-toluenesulfonate Synonym
- CHM Synonym
- N-Cyclohexyl-N′-2-morpholinyl(4)ethylcarbodiimide methyl p-toluenesulfonate Synonym
- CMCT Synonym
- NSC 231596 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 423.58 g/mol | CAS Common Chemistry |
| 423.57900000000006 g/mol | RDKit | |
| 423.579 g/mol | RDKit | |
| 423.572 g/mol | chempirical lib | |
| 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 |
| 2.8689 | RDKit | |
| Molar Refractivity | 112.34960000000007 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 423.21917753599996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| 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.
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MW = 423.58 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C21H33N3O4S.
