diethyl 2,6-dimethyl-1-(2-morpholin-4-ylethyl)-4-(1-oxidopyridin-1-ium-3-yl)-4H-pyridine-3,5-dicarboxylate

C24H33N3O6 — CID 54176051

IUPACdiethyl 2,6-dimethyl-1-(2-morpholin-4-ylethyl)-4-(1-oxidopyridin-1-ium-3-yl)-4H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)N(CCN2CCOCC2)C(C)=C(C(=O)OCC)C1c1ccc[n+]([O-])c1
InChIInChI=1S/C24H33N3O6/c1-5-32-23(28)20-17(3)27(11-10-25-12-14-31-15-13-25)18(4)21(24(29)33-6-2)22(20)19-8-7-9-26(30)16-19/h7-9,16,22H,5-6,10-15H2,1-4H3
InChIKeyOYLDCMUZQFGPJB-UHFFFAOYSA-N
MW459.54 g/mol
LogP1.73
Rot. Bonds8

About diethyl 2,6-dimethyl-1-(2-morpholin-4-ylethyl)-4-(1-oxidopyridin-1-ium-3-yl)-4H-pyridine-3,5-dicarboxylate

diethyl 2,6-dimethyl-1-(2-morpholin-4-ylethyl)-4-(1-oxidopyridin-1-ium-3-yl)-4H-pyridine-3,5-dicarboxylate (PubChem CID 54176051) has the molecular formula C24H33N3O6 and a molecular weight of 459.54 g/mol. Its IUPAC name is diethyl 2,6-dimethyl-1-(2-morpholin-4-ylethyl)-4-(1-oxidopyridin-1-ium-3-yl)-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 2,6-dimethyl-1-(2-morpholin-4-ylethyl)-4-(1-oxidopyridin-1-ium-3-yl)-4H-pyridine-3,5-dicarboxylate
PubChem CID54176051
Molecular FormulaC24H33N3O6
Molecular Weight459.54 g/mol
Exact Mass459.24
IUPAC Namediethyl 2,6-dimethyl-1-(2-morpholin-4-ylethyl)-4-(1-oxidopyridin-1-ium-3-yl)-4H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)N(CCN2CCOCC2)C(C)=C(C(=O)OCC)C1c1ccc[n+]([O-])c1
InChIInChI=1S/C24H33N3O6/c1-5-32-23(28)20-17(3)27(11-10-25-12-14-31-15-13-25)18(4)21(24(29)33-6-2)22(20)19-8-7-9-26(30)16-19/h7-9,16,22H,5-6,10-15H2,1-4H3
InChIKeyOYLDCMUZQFGPJB-UHFFFAOYSA-N
XLogP1.73
TPSA95.25 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2,6-dimethyl-1-(2-morpholin-4-ylethyl)-4-(1-oxidopyridin-1-ium-3-yl)-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 2,6-dimethyl-1-(2-morpholin-4-ylethyl)-4-(1-oxidopyridin-1-ium-3-yl)-4H-pyridine-3,5-dicarboxylate (CID 54176051) is diethyl 2,6-dimethyl-1-(2-morpholin-4-ylethyl)-4-(1-oxidopyridin-1-ium-3-yl)-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 2,6-dimethyl-1-(2-morpholin-4-ylethyl)-4-(1-oxidopyridin-1-ium-3-yl)-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 2,6-dimethyl-1-(2-morpholin-4-ylethyl)-4-(1-oxidopyridin-1-ium-3-yl)-4H-pyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)N(CCN2CCOCC2)C(C)=C(C(=O)OCC)C1c1ccc[n+]([O-])c1.
What is the InChIKey of diethyl 2,6-dimethyl-1-(2-morpholin-4-ylethyl)-4-(1-oxidopyridin-1-ium-3-yl)-4H-pyridine-3,5-dicarboxylate?
The InChIKey is OYLDCMUZQFGPJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O6/c1-5-32-23(28)20-17(3)27(11-10-25-12-14-31-15-13-25)18(4)21(24(29)33-6-2)22(20)19-8-7-9-26(30)16-19/h7-9,16,22H,5-6,10-15H2,1-4H3.
What are the key properties of diethyl 2,6-dimethyl-1-(2-morpholin-4-ylethyl)-4-(1-oxidopyridin-1-ium-3-yl)-4H-pyridine-3,5-dicarboxylate?
diethyl 2,6-dimethyl-1-(2-morpholin-4-ylethyl)-4-(1-oxidopyridin-1-ium-3-yl)-4H-pyridine-3,5-dicarboxylate has a molecular weight of 459.54 g/mol, XLogP of 1.73, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,6-dimethyl-1-(2-morpholin-4-ylethyl)-4-(1-oxidopyridin-1-ium-3-yl)-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 54176051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).