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CAT: 0926-FC55888-01Size: 0.5 gDry Ice: NoHazardous: No
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CAT#:0926-FC55888-01Size:0.5 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2491-17-0
Synonyms
Morpho-CDI; CMCT; CME-carbodiimide; N-Cyclohexyl-N'- (2-morpholinoethyl) carbodiimide methyl-p-toluenesulfonate
MDL Number
MFCD00011979
Smiles
CC1=CC=C (C=C1) S (=O) (=O) [O-].C[N+]1 (CCOCC1) CCN=C=NC2CCCCC2
Molecular Formula
C21H33N3O4S
Molecular Weight
423.57 g/mol
Controlled
No

Chemical Information

1-Cyclohexyl-3-(2-morpholinoethyl)carbodiimide metho-p-toluenesulfonate
CAS Number2491-17-0
PubChem CID17220
IUPAC NameN'-cyclohexyl-N-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]methanediimine;4-methylbenzenesulfonate
Molecular FormulaC21H33N3O4S
Molecular Weight423.6
Topological Polar Surface Area99.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count29
Formal Charge0
Complexity491
SMILES
CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+]1(CCOCC1)CCN=C=NC2CCCCC2
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
Chemical Structure
2D Structure
2D structure of 1-Cyclohexyl-3-(2-morpholinoethyl)carbodiimide metho-p-toluenesulfonate
CAS: 2491-17-0
CID: 17220
Formula: C21H33N3O4S
MW: 423.6
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight423.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass423.21917772
Monoisotopic Mass423.21917772
Topological Polar Surface Area99.5 Ų
Heavy Atom Count29
Formal Charge0
Complexity491
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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