[2-ethyl-2,11-dimethyl-11-(pyridine-3-carbonyloxymethyl)tridecyl] pyridine-3-carboxylate

C30H44N2O4 — CID 3069690

IUPAC[2-ethyl-2,11-dimethyl-11-(pyridine-3-carbonyloxymethyl)tridecyl] pyridine-3-carboxylate
SMILESCCC(C)(CCCCCCCCC(C)(CC)COC(=O)c1cccnc1)COC(=O)c1cccnc1
InChIInChI=1S/C30H44N2O4/c1-5-29(3,23-35-27(33)25-15-13-19-31-21-25)17-11-9-7-8-10-12-18-30(4,6-2)24-36-28(34)26-16-14-20-32-22-26/h13-16,19-22H,5-12,17-18,23-24H2,1-4H3
InChIKeyCIQQRGTUFQALBP-UHFFFAOYSA-N
MW496.69 g/mol
LogP7.44
Rot. Bonds17

About [2-ethyl-2,11-dimethyl-11-(pyridine-3-carbonyloxymethyl)tridecyl] pyridine-3-carboxylate

[2-ethyl-2,11-dimethyl-11-(pyridine-3-carbonyloxymethyl)tridecyl] pyridine-3-carboxylate (PubChem CID 3069690) has the molecular formula C30H44N2O4 and a molecular weight of 496.69 g/mol. Its IUPAC name is [2-ethyl-2,11-dimethyl-11-(pyridine-3-carbonyloxymethyl)tridecyl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[2-ethyl-2,11-dimethyl-11-(pyridine-3-carbonyloxymethyl)tridecyl] pyridine-3-carboxylate
PubChem CID3069690
Molecular FormulaC30H44N2O4
Molecular Weight496.69 g/mol
Exact Mass496.33
IUPAC Name[2-ethyl-2,11-dimethyl-11-(pyridine-3-carbonyloxymethyl)tridecyl] pyridine-3-carboxylate
SMILESCCC(C)(CCCCCCCCC(C)(CC)COC(=O)c1cccnc1)COC(=O)c1cccnc1
InChIInChI=1S/C30H44N2O4/c1-5-29(3,23-35-27(33)25-15-13-19-31-21-25)17-11-9-7-8-10-12-18-30(4,6-2)24-36-28(34)26-16-14-20-32-22-26/h13-16,19-22H,5-12,17-18,23-24H2,1-4H3
InChIKeyCIQQRGTUFQALBP-UHFFFAOYSA-N
XLogP7.44
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.69
LogP ≤ 57.44
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-ethyl-2,11-dimethyl-11-(pyridine-3-carbonyloxymethyl)tridecyl] pyridine-3-carboxylate?
The IUPAC name of [2-ethyl-2,11-dimethyl-11-(pyridine-3-carbonyloxymethyl)tridecyl] pyridine-3-carboxylate (CID 3069690) is [2-ethyl-2,11-dimethyl-11-(pyridine-3-carbonyloxymethyl)tridecyl] pyridine-3-carboxylate.
What is the SMILES notation for [2-ethyl-2,11-dimethyl-11-(pyridine-3-carbonyloxymethyl)tridecyl] pyridine-3-carboxylate?
The canonical SMILES for [2-ethyl-2,11-dimethyl-11-(pyridine-3-carbonyloxymethyl)tridecyl] pyridine-3-carboxylate is CCC(C)(CCCCCCCCC(C)(CC)COC(=O)c1cccnc1)COC(=O)c1cccnc1.
What is the InChIKey of [2-ethyl-2,11-dimethyl-11-(pyridine-3-carbonyloxymethyl)tridecyl] pyridine-3-carboxylate?
The InChIKey is CIQQRGTUFQALBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N2O4/c1-5-29(3,23-35-27(33)25-15-13-19-31-21-25)17-11-9-7-8-10-12-18-30(4,6-2)24-36-28(34)26-16-14-20-32-22-26/h13-16,19-22H,5-12,17-18,23-24H2,1-4H3.
What are the key properties of [2-ethyl-2,11-dimethyl-11-(pyridine-3-carbonyloxymethyl)tridecyl] pyridine-3-carboxylate?
[2-ethyl-2,11-dimethyl-11-(pyridine-3-carbonyloxymethyl)tridecyl] pyridine-3-carboxylate has a molecular weight of 496.69 g/mol, XLogP of 7.44, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethyl-2,11-dimethyl-11-(pyridine-3-carbonyloxymethyl)tridecyl] pyridine-3-carboxylate is sourced from PubChem (CID 3069690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).