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Molecule

1-Cyclohexyl-3-(2-Morpholinoethyl)Carbodiimide Metho-P-Toluenesulfonate

CAS: 4641-47-8 · C21H33N3O4S

2D Structure

3D Structure

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Basic Information

CAS Registry Number
4641-47-8
Molecular Formula
C21H33N3O4S
Molecular Mass
423.58 g/mol

Identifiers

CAS Registry Number

4641-47-8

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 Systematic Name
  • 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...
10 ppm 9 8 7 6 5 4 3 2 1 0 ppm
Shift (ppm) Multiplicity Integration Assignment

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.

1-Cyclohexyl-3-(2-Morpholinoethyl)Carbodiimide Metho-P-Toluenesulfonate CAS 2491-17-0

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