[2,2,7,7-tetramethyl-8-(pyridine-3-carbonyloxy)octyl] pyridine-3-carboxylate

C24H32N2O4 — CID 3069673

IUPAC[2,2,7,7-tetramethyl-8-(pyridine-3-carbonyloxy)octyl] pyridine-3-carboxylate
SMILESCC(C)(CCCCC(C)(C)COC(=O)c1cccnc1)COC(=O)c1cccnc1
InChIInChI=1S/C24H32N2O4/c1-23(2,17-29-21(27)19-9-7-13-25-15-19)11-5-6-12-24(3,4)18-30-22(28)20-10-8-14-26-16-20/h7-10,13-16H,5-6,11-12,17-18H2,1-4H3
InChIKeyPLZXEUNKJCGCIX-UHFFFAOYSA-N
MW412.53 g/mol
LogP5.10
Rot. Bonds11

About [2,2,7,7-tetramethyl-8-(pyridine-3-carbonyloxy)octyl] pyridine-3-carboxylate

[2,2,7,7-tetramethyl-8-(pyridine-3-carbonyloxy)octyl] pyridine-3-carboxylate (PubChem CID 3069673) has the molecular formula C24H32N2O4 and a molecular weight of 412.53 g/mol. Its IUPAC name is [2,2,7,7-tetramethyl-8-(pyridine-3-carbonyloxy)octyl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[2,2,7,7-tetramethyl-8-(pyridine-3-carbonyloxy)octyl] pyridine-3-carboxylate
PubChem CID3069673
Molecular FormulaC24H32N2O4
Molecular Weight412.53 g/mol
Exact Mass412.24
IUPAC Name[2,2,7,7-tetramethyl-8-(pyridine-3-carbonyloxy)octyl] pyridine-3-carboxylate
SMILESCC(C)(CCCCC(C)(C)COC(=O)c1cccnc1)COC(=O)c1cccnc1
InChIInChI=1S/C24H32N2O4/c1-23(2,17-29-21(27)19-9-7-13-25-15-19)11-5-6-12-24(3,4)18-30-22(28)20-10-8-14-26-16-20/h7-10,13-16H,5-6,11-12,17-18H2,1-4H3
InChIKeyPLZXEUNKJCGCIX-UHFFFAOYSA-N
XLogP5.10
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.53
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,2,7,7-tetramethyl-8-(pyridine-3-carbonyloxy)octyl] pyridine-3-carboxylate?
The IUPAC name of [2,2,7,7-tetramethyl-8-(pyridine-3-carbonyloxy)octyl] pyridine-3-carboxylate (CID 3069673) is [2,2,7,7-tetramethyl-8-(pyridine-3-carbonyloxy)octyl] pyridine-3-carboxylate.
What is the SMILES notation for [2,2,7,7-tetramethyl-8-(pyridine-3-carbonyloxy)octyl] pyridine-3-carboxylate?
The canonical SMILES for [2,2,7,7-tetramethyl-8-(pyridine-3-carbonyloxy)octyl] pyridine-3-carboxylate is CC(C)(CCCCC(C)(C)COC(=O)c1cccnc1)COC(=O)c1cccnc1.
What is the InChIKey of [2,2,7,7-tetramethyl-8-(pyridine-3-carbonyloxy)octyl] pyridine-3-carboxylate?
The InChIKey is PLZXEUNKJCGCIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O4/c1-23(2,17-29-21(27)19-9-7-13-25-15-19)11-5-6-12-24(3,4)18-30-22(28)20-10-8-14-26-16-20/h7-10,13-16H,5-6,11-12,17-18H2,1-4H3.
What are the key properties of [2,2,7,7-tetramethyl-8-(pyridine-3-carbonyloxy)octyl] pyridine-3-carboxylate?
[2,2,7,7-tetramethyl-8-(pyridine-3-carbonyloxy)octyl] pyridine-3-carboxylate has a molecular weight of 412.53 g/mol, XLogP of 5.10, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2,7,7-tetramethyl-8-(pyridine-3-carbonyloxy)octyl] pyridine-3-carboxylate is sourced from PubChem (CID 3069673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).