N-cyclohexyl-N'-(1-morpholin-4-ylethyl)methanediimine;methyl 4-methylbenzenesulfonate

C21H33N3O4S — CID 175120073

IUPACN-cyclohexyl-N'-(1-morpholin-4-ylethyl)methanediimine;methyl 4-methylbenzenesulfonate
SMILESCC(N=C=NC1CCCCC1)N1CCOCC1.COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H23N3O.C8H10O3S/c1-12(16-7-9-17-10-8-16)14-11-15-13-5-3-2-4-6-13;1-7-3-5-8(6-4-7)12(9,10)11-2/h12-13H,2-10H2,1H3;3-6H,1-2H3
InChIKeyDYQSJRDFLQJMKE-UHFFFAOYSA-N
MW423.58 g/mol
LogP3.50
Rot. Bonds5

About N-cyclohexyl-N'-(1-morpholin-4-ylethyl)methanediimine;methyl 4-methylbenzenesulfonate

N-cyclohexyl-N'-(1-morpholin-4-ylethyl)methanediimine;methyl 4-methylbenzenesulfonate (PubChem CID 175120073) has the molecular formula C21H33N3O4S and a molecular weight of 423.58 g/mol. Its IUPAC name is N-cyclohexyl-N'-(1-morpholin-4-ylethyl)methanediimine;methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound NameN-cyclohexyl-N'-(1-morpholin-4-ylethyl)methanediimine;methyl 4-methylbenzenesulfonate
PubChem CID175120073
Molecular FormulaC21H33N3O4S
Molecular Weight423.58 g/mol
Exact Mass423.22
IUPAC NameN-cyclohexyl-N'-(1-morpholin-4-ylethyl)methanediimine;methyl 4-methylbenzenesulfonate
SMILESCC(N=C=NC1CCCCC1)N1CCOCC1.COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H23N3O.C8H10O3S/c1-12(16-7-9-17-10-8-16)14-11-15-13-5-3-2-4-6-13;1-7-3-5-8(6-4-7)12(9,10)11-2/h12-13H,2-10H2,1H3;3-6H,1-2H3
InChIKeyDYQSJRDFLQJMKE-UHFFFAOYSA-N
XLogP3.50
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.58
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

N-cyclohexyl-N'-(1-morpholin-2-ylethyl)methanediimine;methyl 4-methylbenzenesulfonate
CID 23039361
methyl 4-methylbenzenesulfonate;hydrofluoride
CID 158630886
methyl methanesulfonate;bis(methyl 4-methylbenzenesulfonate)
CID 159322206
methyl 4-methylbenzenesulfonate;phosphane
CID 87524862
methyl 4-methylbenzenesulfonate;zinc
CID 174756808
(7aR,11aR)-1,7-bis-(4-methylphenyl)sulfonyl-2,3,5,6,7a,8,9,10,11,11a-decahydrobenzo[e][1,4,7]oxadiazonine
CID 101249935
[(1S,2S)-2-(morpholin-4-ylmethyl)cyclopropyl]methyl 4-methylbenzenesulfonate
CID 153422676
1-cyclohexyloxyethyl 4-methylbenzenesulfonate
CID 20505092
(3-propylmorpholin-4-yl) 4-methylbenzenesulfonate
CID 87454638
4,7-bis-(4-methylphenyl)sulfonyl-1,4,7-oxadiazecane
CID 13148160
ethyl 4-methylbenzenesulfonate;methyl 4-methylbenzenesulfonate
CID 159715992
bis(4-methylbenzenesulfonic acid);oxane
CID 173435913

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-N'-(1-morpholin-4-ylethyl)methanediimine;methyl 4-methylbenzenesulfonate?
The IUPAC name of N-cyclohexyl-N'-(1-morpholin-4-ylethyl)methanediimine;methyl 4-methylbenzenesulfonate (CID 175120073) is N-cyclohexyl-N'-(1-morpholin-4-ylethyl)methanediimine;methyl 4-methylbenzenesulfonate.
What is the SMILES notation for N-cyclohexyl-N'-(1-morpholin-4-ylethyl)methanediimine;methyl 4-methylbenzenesulfonate?
The canonical SMILES for N-cyclohexyl-N'-(1-morpholin-4-ylethyl)methanediimine;methyl 4-methylbenzenesulfonate is CC(N=C=NC1CCCCC1)N1CCOCC1.COS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-cyclohexyl-N'-(1-morpholin-4-ylethyl)methanediimine;methyl 4-methylbenzenesulfonate?
The InChIKey is DYQSJRDFLQJMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O.C8H10O3S/c1-12(16-7-9-17-10-8-16)14-11-15-13-5-3-2-4-6-13;1-7-3-5-8(6-4-7)12(9,10)11-2/h12-13H,2-10H2,1H3;3-6H,1-2H3.
What are the key properties of N-cyclohexyl-N'-(1-morpholin-4-ylethyl)methanediimine;methyl 4-methylbenzenesulfonate?
N-cyclohexyl-N'-(1-morpholin-4-ylethyl)methanediimine;methyl 4-methylbenzenesulfonate has a molecular weight of 423.58 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-N'-(1-morpholin-4-ylethyl)methanediimine;methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 175120073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).