N'-cyclohexyl-N-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]methanediimine;4-methylbenzenesulfonate

C21H33N3O4S — CID 17220

IUPACN'-cyclohexyl-N-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]methanediimine;4-methylbenzenesulfonate
SMILESC[N+]1(CCN=C=NC2CCCCC2)CCOCC1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=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
InChIKeyGBCAVSYHPPARHX-UHFFFAOYSA-M
MW423.58 g/mol
LogP2.87
Rot. Bonds5

About N'-cyclohexyl-N-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]methanediimine;4-methylbenzenesulfonate

N'-cyclohexyl-N-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]methanediimine;4-methylbenzenesulfonate (PubChem CID 17220) has the molecular formula C21H33N3O4S and a molecular weight of 423.58 g/mol. Its IUPAC name is N'-cyclohexyl-N-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]methanediimine;4-methylbenzenesulfonate.

Molecular Properties

Compound NameN'-cyclohexyl-N-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]methanediimine;4-methylbenzenesulfonate
PubChem CID17220
Molecular FormulaC21H33N3O4S
Molecular Weight423.58 g/mol
Exact Mass423.22
IUPAC NameN'-cyclohexyl-N-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]methanediimine;4-methylbenzenesulfonate
SMILESC[N+]1(CCN=C=NC2CCCCC2)CCOCC1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=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
InChIKeyGBCAVSYHPPARHX-UHFFFAOYSA-M
XLogP2.87
TPSA91.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.58
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

N-cyclohexyl-4-methyl-N-[2-(morpholin-4-yl)-2-oxoethyl]benzenesulfonamide
CID 1154655
4-ethyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]benzenesulfonamide
CID 9397008
4-Methyl-4-(2-(((((1s,4s)-4-azidocyclohexyl)imino)methylidene)amino)ethyl)morpholin-4-ium 4-methylbenzene-1-sulfonate
CID 91758730
Morpholine, 4-ethyl-, 4-methylbenzenesulfonate (1:1)
CID 111543
Cambridge id 6791667
CID 567925
4-methyl-N-(1-morpholin-4-yl-2-piperidin-1-ylethylidene)benzenesulfonamide
CID 1318179
Cambridge id 6822936
CID 7355187
4-(2-(Cyclohexanecarboximidamido)ethyl)-4-methylmorpholin-4-ium 4-methylbenzenesulfonate
CID 73557440
4-methyl-N-[(1E)-1-(morpholin-4-yl)-2-(piperidin-1-yl)ethylidene]benzenesulfonamide
CID 9568065
N'-cyclohexyl-N-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]methanediimine;4-methylbenzenesulfonic acid
CID 428218
N-Cyclohexyl-N'-2-morpholinoethyl-carbodiimide-methyl-4-toluolsulfonate
CID 164081
4-[1-(4-Methylphenyl)sulfonylpiperidin-4-yl]morpholine
CID 949593

Frequently Asked Questions

What is the IUPAC name of N'-cyclohexyl-N-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]methanediimine;4-methylbenzenesulfonate?
The IUPAC name of N'-cyclohexyl-N-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]methanediimine;4-methylbenzenesulfonate (CID 17220) is N'-cyclohexyl-N-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]methanediimine;4-methylbenzenesulfonate.
What is the SMILES notation for N'-cyclohexyl-N-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]methanediimine;4-methylbenzenesulfonate?
The canonical SMILES for N'-cyclohexyl-N-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]methanediimine;4-methylbenzenesulfonate is C[N+]1(CCN=C=NC2CCCCC2)CCOCC1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of N'-cyclohexyl-N-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]methanediimine;4-methylbenzenesulfonate?
The InChIKey is GBCAVSYHPPARHX-UHFFFAOYSA-M. The full InChI is 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.
What are the key properties of N'-cyclohexyl-N-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]methanediimine;4-methylbenzenesulfonate?
N'-cyclohexyl-N-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]methanediimine;4-methylbenzenesulfonate has a molecular weight of 423.58 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-cyclohexyl-N-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]methanediimine;4-methylbenzenesulfonate is sourced from PubChem (CID 17220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).