[2-butyl-2,11-dimethyl-11-(pyridine-3-carbonyloxymethyl)pentadecyl] pyridine-3-carboxylate

C34H52N2O4 — CID 3069692

IUPAC[2-butyl-2,11-dimethyl-11-(pyridine-3-carbonyloxymethyl)pentadecyl] pyridine-3-carboxylate
SMILESCCCCC(C)(CCCCCCCCC(C)(CCCC)COC(=O)c1cccnc1)COC(=O)c1cccnc1
InChIInChI=1S/C34H52N2O4/c1-5-7-19-33(3,27-39-31(37)29-17-15-23-35-25-29)21-13-11-9-10-12-14-22-34(4,20-8-6-2)28-40-32(38)30-18-16-24-36-26-30/h15-18,23-26H,5-14,19-22,27-28H2,1-4H3
InChIKeyKFLGWXWLBWGDKC-UHFFFAOYSA-N
MW552.80 g/mol
LogP9.00
Rot. Bonds21

About [2-butyl-2,11-dimethyl-11-(pyridine-3-carbonyloxymethyl)pentadecyl] pyridine-3-carboxylate

[2-butyl-2,11-dimethyl-11-(pyridine-3-carbonyloxymethyl)pentadecyl] pyridine-3-carboxylate (PubChem CID 3069692) has the molecular formula C34H52N2O4 and a molecular weight of 552.80 g/mol. Its IUPAC name is [2-butyl-2,11-dimethyl-11-(pyridine-3-carbonyloxymethyl)pentadecyl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[2-butyl-2,11-dimethyl-11-(pyridine-3-carbonyloxymethyl)pentadecyl] pyridine-3-carboxylate
PubChem CID3069692
Molecular FormulaC34H52N2O4
Molecular Weight552.80 g/mol
Exact Mass552.39
IUPAC Name[2-butyl-2,11-dimethyl-11-(pyridine-3-carbonyloxymethyl)pentadecyl] pyridine-3-carboxylate
SMILESCCCCC(C)(CCCCCCCCC(C)(CCCC)COC(=O)c1cccnc1)COC(=O)c1cccnc1
InChIInChI=1S/C34H52N2O4/c1-5-7-19-33(3,27-39-31(37)29-17-15-23-35-25-29)21-13-11-9-10-12-14-22-34(4,20-8-6-2)28-40-32(38)30-18-16-24-36-26-30/h15-18,23-26H,5-14,19-22,27-28H2,1-4H3
InChIKeyKFLGWXWLBWGDKC-UHFFFAOYSA-N
XLogP9.00
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.80
LogP ≤ 59.00
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-butyl-2,11-dimethyl-11-(pyridine-3-carbonyloxymethyl)pentadecyl] pyridine-3-carboxylate?
The IUPAC name of [2-butyl-2,11-dimethyl-11-(pyridine-3-carbonyloxymethyl)pentadecyl] pyridine-3-carboxylate (CID 3069692) is [2-butyl-2,11-dimethyl-11-(pyridine-3-carbonyloxymethyl)pentadecyl] pyridine-3-carboxylate.
What is the SMILES notation for [2-butyl-2,11-dimethyl-11-(pyridine-3-carbonyloxymethyl)pentadecyl] pyridine-3-carboxylate?
The canonical SMILES for [2-butyl-2,11-dimethyl-11-(pyridine-3-carbonyloxymethyl)pentadecyl] pyridine-3-carboxylate is CCCCC(C)(CCCCCCCCC(C)(CCCC)COC(=O)c1cccnc1)COC(=O)c1cccnc1.
What is the InChIKey of [2-butyl-2,11-dimethyl-11-(pyridine-3-carbonyloxymethyl)pentadecyl] pyridine-3-carboxylate?
The InChIKey is KFLGWXWLBWGDKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H52N2O4/c1-5-7-19-33(3,27-39-31(37)29-17-15-23-35-25-29)21-13-11-9-10-12-14-22-34(4,20-8-6-2)28-40-32(38)30-18-16-24-36-26-30/h15-18,23-26H,5-14,19-22,27-28H2,1-4H3.
What are the key properties of [2-butyl-2,11-dimethyl-11-(pyridine-3-carbonyloxymethyl)pentadecyl] pyridine-3-carboxylate?
[2-butyl-2,11-dimethyl-11-(pyridine-3-carbonyloxymethyl)pentadecyl] pyridine-3-carboxylate has a molecular weight of 552.80 g/mol, XLogP of 9.00, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-butyl-2,11-dimethyl-11-(pyridine-3-carbonyloxymethyl)pentadecyl] pyridine-3-carboxylate is sourced from PubChem (CID 3069692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).