N-cyclohexyl-N'-(1-morpholin-2-ylethyl)methanediimine;methyl 4-methylbenzenesulfonate

C21H33N3O4S — CID 23039361

IUPACN-cyclohexyl-N'-(1-morpholin-2-ylethyl)methanediimine;methyl 4-methylbenzenesulfonate
SMILESCC(N=C=NC1CCCCC1)C1CNCCO1.COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H23N3O.C8H10O3S/c1-11(13-9-14-7-8-17-13)15-10-16-12-5-3-2-4-6-12;1-7-3-5-8(6-4-7)12(9,10)11-2/h11-14H,2-9H2,1H3;3-6H,1-2H3
InChIKeyHTVOMPVFAGOQSH-UHFFFAOYSA-N
MW423.58 g/mol
LogP3.20
Rot. Bonds5

About N-cyclohexyl-N'-(1-morpholin-2-ylethyl)methanediimine;methyl 4-methylbenzenesulfonate

N-cyclohexyl-N'-(1-morpholin-2-ylethyl)methanediimine;methyl 4-methylbenzenesulfonate (PubChem CID 23039361) has the molecular formula C21H33N3O4S and a molecular weight of 423.58 g/mol. Its IUPAC name is N-cyclohexyl-N'-(1-morpholin-2-ylethyl)methanediimine;methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound NameN-cyclohexyl-N'-(1-morpholin-2-ylethyl)methanediimine;methyl 4-methylbenzenesulfonate
PubChem CID23039361
Molecular FormulaC21H33N3O4S
Molecular Weight423.58 g/mol
Exact Mass423.22
IUPAC NameN-cyclohexyl-N'-(1-morpholin-2-ylethyl)methanediimine;methyl 4-methylbenzenesulfonate
SMILESCC(N=C=NC1CCCCC1)C1CNCCO1.COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H23N3O.C8H10O3S/c1-11(13-9-14-7-8-17-13)15-10-16-12-5-3-2-4-6-12;1-7-3-5-8(6-4-7)12(9,10)11-2/h11-14H,2-9H2,1H3;3-6H,1-2H3
InChIKeyHTVOMPVFAGOQSH-UHFFFAOYSA-N
XLogP3.20
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.58
LogP ≤ 53.20
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-N'-(1-morpholin-2-ylethyl)methanediimine;methyl 4-methylbenzenesulfonate?
The IUPAC name of N-cyclohexyl-N'-(1-morpholin-2-ylethyl)methanediimine;methyl 4-methylbenzenesulfonate (CID 23039361) is N-cyclohexyl-N'-(1-morpholin-2-ylethyl)methanediimine;methyl 4-methylbenzenesulfonate.
What is the SMILES notation for N-cyclohexyl-N'-(1-morpholin-2-ylethyl)methanediimine;methyl 4-methylbenzenesulfonate?
The canonical SMILES for N-cyclohexyl-N'-(1-morpholin-2-ylethyl)methanediimine;methyl 4-methylbenzenesulfonate is CC(N=C=NC1CCCCC1)C1CNCCO1.COS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-cyclohexyl-N'-(1-morpholin-2-ylethyl)methanediimine;methyl 4-methylbenzenesulfonate?
The InChIKey is HTVOMPVFAGOQSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O.C8H10O3S/c1-11(13-9-14-7-8-17-13)15-10-16-12-5-3-2-4-6-12;1-7-3-5-8(6-4-7)12(9,10)11-2/h11-14H,2-9H2,1H3;3-6H,1-2H3.
What are the key properties of N-cyclohexyl-N'-(1-morpholin-2-ylethyl)methanediimine;methyl 4-methylbenzenesulfonate?
N-cyclohexyl-N'-(1-morpholin-2-ylethyl)methanediimine;methyl 4-methylbenzenesulfonate has a molecular weight of 423.58 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-N'-(1-morpholin-2-ylethyl)methanediimine;methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 23039361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).