[2,2,10,10-tetramethyl-11-(pyridine-3-carbonyloxy)undecyl] pyridine-3-carboxylate

C27H38N2O4 — CID 3069677

IUPAC[2,2,10,10-tetramethyl-11-(pyridine-3-carbonyloxy)undecyl] pyridine-3-carboxylate
SMILESCC(C)(CCCCCCCC(C)(C)COC(=O)c1cccnc1)COC(=O)c1cccnc1
InChIInChI=1S/C27H38N2O4/c1-26(2,20-32-24(30)22-12-10-16-28-18-22)14-8-6-5-7-9-15-27(3,4)21-33-25(31)23-13-11-17-29-19-23/h10-13,16-19H,5-9,14-15,20-21H2,1-4H3
InChIKeyJSWSDRHAZYIGCX-UHFFFAOYSA-N
MW454.61 g/mol
LogP6.27
Rot. Bonds14

About [2,2,10,10-tetramethyl-11-(pyridine-3-carbonyloxy)undecyl] pyridine-3-carboxylate

[2,2,10,10-tetramethyl-11-(pyridine-3-carbonyloxy)undecyl] pyridine-3-carboxylate (PubChem CID 3069677) has the molecular formula C27H38N2O4 and a molecular weight of 454.61 g/mol. Its IUPAC name is [2,2,10,10-tetramethyl-11-(pyridine-3-carbonyloxy)undecyl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[2,2,10,10-tetramethyl-11-(pyridine-3-carbonyloxy)undecyl] pyridine-3-carboxylate
PubChem CID3069677
Molecular FormulaC27H38N2O4
Molecular Weight454.61 g/mol
Exact Mass454.28
IUPAC Name[2,2,10,10-tetramethyl-11-(pyridine-3-carbonyloxy)undecyl] pyridine-3-carboxylate
SMILESCC(C)(CCCCCCCC(C)(C)COC(=O)c1cccnc1)COC(=O)c1cccnc1
InChIInChI=1S/C27H38N2O4/c1-26(2,20-32-24(30)22-12-10-16-28-18-22)14-8-6-5-7-9-15-27(3,4)21-33-25(31)23-13-11-17-29-19-23/h10-13,16-19H,5-9,14-15,20-21H2,1-4H3
InChIKeyJSWSDRHAZYIGCX-UHFFFAOYSA-N
XLogP6.27
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.61
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2,2,10,10-tetramethyl-11-(pyridine-3-carbonyloxy)undecyl] pyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2,2,10,10-tetramethyl-11-(pyridine-3-carbonyloxy)undecyl] pyridine-3-carboxylate?
The IUPAC name of [2,2,10,10-tetramethyl-11-(pyridine-3-carbonyloxy)undecyl] pyridine-3-carboxylate (CID 3069677) is [2,2,10,10-tetramethyl-11-(pyridine-3-carbonyloxy)undecyl] pyridine-3-carboxylate.
What is the SMILES notation for [2,2,10,10-tetramethyl-11-(pyridine-3-carbonyloxy)undecyl] pyridine-3-carboxylate?
The canonical SMILES for [2,2,10,10-tetramethyl-11-(pyridine-3-carbonyloxy)undecyl] pyridine-3-carboxylate is CC(C)(CCCCCCCC(C)(C)COC(=O)c1cccnc1)COC(=O)c1cccnc1.
What is the InChIKey of [2,2,10,10-tetramethyl-11-(pyridine-3-carbonyloxy)undecyl] pyridine-3-carboxylate?
The InChIKey is JSWSDRHAZYIGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O4/c1-26(2,20-32-24(30)22-12-10-16-28-18-22)14-8-6-5-7-9-15-27(3,4)21-33-25(31)23-13-11-17-29-19-23/h10-13,16-19H,5-9,14-15,20-21H2,1-4H3.
What are the key properties of [2,2,10,10-tetramethyl-11-(pyridine-3-carbonyloxy)undecyl] pyridine-3-carboxylate?
[2,2,10,10-tetramethyl-11-(pyridine-3-carbonyloxy)undecyl] pyridine-3-carboxylate has a molecular weight of 454.61 g/mol, XLogP of 6.27, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2,10,10-tetramethyl-11-(pyridine-3-carbonyloxy)undecyl] pyridine-3-carboxylate is sourced from PubChem (CID 3069677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).