2-[[(2R)-2,3-dihexadecoxypropoxy]methyl]-6-pyridin-2-ylpyridine

C46H80N2O3 — CID 131635626

IUPAC2-[[(2R)-2,3-dihexadecoxypropoxy]methyl]-6-pyridin-2-ylpyridine
SMILESCCCCCCCCCCCCCCCCOC[C@H](COCc1cccc(-c2ccccn2)n1)OCCCCCCCCCCCCCCCC
InChIInChI=1S/C46H80N2O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-38-49-41-44(42-50-40-43-34-33-36-46(48-43)45-35-29-30-37-47-45)51-39-32-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-30,33-37,44H,3-28,31-32,38-42H2,1-2H3/t44-/m1/s1
InChIKeyOBRVSRUDEHLQEC-USYZEHPZSA-N
MW709.16 g/mol
LogP14.02
Rot. Bonds38

About 2-[[(2R)-2,3-dihexadecoxypropoxy]methyl]-6-pyridin-2-ylpyridine

2-[[(2R)-2,3-dihexadecoxypropoxy]methyl]-6-pyridin-2-ylpyridine (PubChem CID 131635626) has the molecular formula C46H80N2O3 and a molecular weight of 709.16 g/mol. Its IUPAC name is 2-[[(2R)-2,3-dihexadecoxypropoxy]methyl]-6-pyridin-2-ylpyridine.

Molecular Properties

Compound Name2-[[(2R)-2,3-dihexadecoxypropoxy]methyl]-6-pyridin-2-ylpyridine
PubChem CID131635626
Molecular FormulaC46H80N2O3
Molecular Weight709.16 g/mol
Exact Mass708.62
IUPAC Name2-[[(2R)-2,3-dihexadecoxypropoxy]methyl]-6-pyridin-2-ylpyridine
SMILESCCCCCCCCCCCCCCCCOC[C@H](COCc1cccc(-c2ccccn2)n1)OCCCCCCCCCCCCCCCC
InChIInChI=1S/C46H80N2O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-38-49-41-44(42-50-40-43-34-33-36-46(48-43)45-35-29-30-37-47-45)51-39-32-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-30,33-37,44H,3-28,31-32,38-42H2,1-2H3/t44-/m1/s1
InChIKeyOBRVSRUDEHLQEC-USYZEHPZSA-N
XLogP14.02
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds38
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.16
LogP ≤ 514.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[[(2R)-2,3-dihexadecoxypropoxy]methyl]-6-pyridin-2-ylpyridine?
The IUPAC name of 2-[[(2R)-2,3-dihexadecoxypropoxy]methyl]-6-pyridin-2-ylpyridine (CID 131635626) is 2-[[(2R)-2,3-dihexadecoxypropoxy]methyl]-6-pyridin-2-ylpyridine.
What is the SMILES notation for 2-[[(2R)-2,3-dihexadecoxypropoxy]methyl]-6-pyridin-2-ylpyridine?
The canonical SMILES for 2-[[(2R)-2,3-dihexadecoxypropoxy]methyl]-6-pyridin-2-ylpyridine is CCCCCCCCCCCCCCCCOC[C@H](COCc1cccc(-c2ccccn2)n1)OCCCCCCCCCCCCCCCC.
What is the InChIKey of 2-[[(2R)-2,3-dihexadecoxypropoxy]methyl]-6-pyridin-2-ylpyridine?
The InChIKey is OBRVSRUDEHLQEC-USYZEHPZSA-N. The full InChI is InChI=1S/C46H80N2O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-38-49-41-44(42-50-40-43-34-33-36-46(48-43)45-35-29-30-37-47-45)51-39-32-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-30,33-37,44H,3-28,31-32,38-42H2,1-2H3/t44-/m1/s1.
What are the key properties of 2-[[(2R)-2,3-dihexadecoxypropoxy]methyl]-6-pyridin-2-ylpyridine?
2-[[(2R)-2,3-dihexadecoxypropoxy]methyl]-6-pyridin-2-ylpyridine has a molecular weight of 709.16 g/mol, XLogP of 14.02, 38 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2,3-dihexadecoxypropoxy]methyl]-6-pyridin-2-ylpyridine is sourced from PubChem (CID 131635626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).