[2-butyl-2,9-dimethyl-9-(pyridine-3-carbonyloxymethyl)tridecyl] pyridine-3-carboxylate

C32H48N2O4 — CID 3069688

IUPAC[2-butyl-2,9-dimethyl-9-(pyridine-3-carbonyloxymethyl)tridecyl] pyridine-3-carboxylate
SMILESCCCCC(C)(CCCCCCC(C)(CCCC)COC(=O)c1cccnc1)COC(=O)c1cccnc1
InChIInChI=1S/C32H48N2O4/c1-5-7-17-31(3,25-37-29(35)27-15-13-21-33-23-27)19-11-9-10-12-20-32(4,18-8-6-2)26-38-30(36)28-16-14-22-34-24-28/h13-16,21-24H,5-12,17-20,25-26H2,1-4H3
InChIKeyYEJCYWKMGMZXQQ-UHFFFAOYSA-N
MW524.75 g/mol
LogP8.22
Rot. Bonds19

About [2-butyl-2,9-dimethyl-9-(pyridine-3-carbonyloxymethyl)tridecyl] pyridine-3-carboxylate

[2-butyl-2,9-dimethyl-9-(pyridine-3-carbonyloxymethyl)tridecyl] pyridine-3-carboxylate (PubChem CID 3069688) has the molecular formula C32H48N2O4 and a molecular weight of 524.75 g/mol. Its IUPAC name is [2-butyl-2,9-dimethyl-9-(pyridine-3-carbonyloxymethyl)tridecyl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[2-butyl-2,9-dimethyl-9-(pyridine-3-carbonyloxymethyl)tridecyl] pyridine-3-carboxylate
PubChem CID3069688
Molecular FormulaC32H48N2O4
Molecular Weight524.75 g/mol
Exact Mass524.36
IUPAC Name[2-butyl-2,9-dimethyl-9-(pyridine-3-carbonyloxymethyl)tridecyl] pyridine-3-carboxylate
SMILESCCCCC(C)(CCCCCCC(C)(CCCC)COC(=O)c1cccnc1)COC(=O)c1cccnc1
InChIInChI=1S/C32H48N2O4/c1-5-7-17-31(3,25-37-29(35)27-15-13-21-33-23-27)19-11-9-10-12-20-32(4,18-8-6-2)26-38-30(36)28-16-14-22-34-24-28/h13-16,21-24H,5-12,17-20,25-26H2,1-4H3
InChIKeyYEJCYWKMGMZXQQ-UHFFFAOYSA-N
XLogP8.22
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.75
LogP ≤ 58.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-butyl-2,9-dimethyl-9-(pyridine-3-carbonyloxymethyl)tridecyl] 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-butyl-2,9-dimethyl-9-(pyridine-3-carbonyloxymethyl)tridecyl] pyridine-3-carboxylate?
The IUPAC name of [2-butyl-2,9-dimethyl-9-(pyridine-3-carbonyloxymethyl)tridecyl] pyridine-3-carboxylate (CID 3069688) is [2-butyl-2,9-dimethyl-9-(pyridine-3-carbonyloxymethyl)tridecyl] pyridine-3-carboxylate.
What is the SMILES notation for [2-butyl-2,9-dimethyl-9-(pyridine-3-carbonyloxymethyl)tridecyl] pyridine-3-carboxylate?
The canonical SMILES for [2-butyl-2,9-dimethyl-9-(pyridine-3-carbonyloxymethyl)tridecyl] pyridine-3-carboxylate is CCCCC(C)(CCCCCCC(C)(CCCC)COC(=O)c1cccnc1)COC(=O)c1cccnc1.
What is the InChIKey of [2-butyl-2,9-dimethyl-9-(pyridine-3-carbonyloxymethyl)tridecyl] pyridine-3-carboxylate?
The InChIKey is YEJCYWKMGMZXQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48N2O4/c1-5-7-17-31(3,25-37-29(35)27-15-13-21-33-23-27)19-11-9-10-12-20-32(4,18-8-6-2)26-38-30(36)28-16-14-22-34-24-28/h13-16,21-24H,5-12,17-20,25-26H2,1-4H3.
What are the key properties of [2-butyl-2,9-dimethyl-9-(pyridine-3-carbonyloxymethyl)tridecyl] pyridine-3-carboxylate?
[2-butyl-2,9-dimethyl-9-(pyridine-3-carbonyloxymethyl)tridecyl] pyridine-3-carboxylate has a molecular weight of 524.75 g/mol, XLogP of 8.22, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-butyl-2,9-dimethyl-9-(pyridine-3-carbonyloxymethyl)tridecyl] pyridine-3-carboxylate is sourced from PubChem (CID 3069688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).