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

C26H40N2O3 — CID 131635625

IUPAC2-[[(2R)-2,3-dihexoxypropoxy]methyl]-6-pyridin-2-ylpyridine
SMILESCCCCCCOC[C@H](COCc1cccc(-c2ccccn2)n1)OCCCCCC
InChIInChI=1S/C26H40N2O3/c1-3-5-7-11-18-29-21-24(31-19-12-8-6-4-2)22-30-20-23-14-13-16-26(28-23)25-15-9-10-17-27-25/h9-10,13-17,24H,3-8,11-12,18-22H2,1-2H3/t24-/m1/s1
InChIKeyIZEABOBGVFICOX-XMMPIXPASA-N
MW428.62 g/mol
LogP6.22
Rot. Bonds18

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

2-[[(2R)-2,3-dihexoxypropoxy]methyl]-6-pyridin-2-ylpyridine (PubChem CID 131635625) has the molecular formula C26H40N2O3 and a molecular weight of 428.62 g/mol. Its IUPAC name is 2-[[(2R)-2,3-dihexoxypropoxy]methyl]-6-pyridin-2-ylpyridine.

Molecular Properties

Compound Name2-[[(2R)-2,3-dihexoxypropoxy]methyl]-6-pyridin-2-ylpyridine
PubChem CID131635625
Molecular FormulaC26H40N2O3
Molecular Weight428.62 g/mol
Exact Mass428.30
IUPAC Name2-[[(2R)-2,3-dihexoxypropoxy]methyl]-6-pyridin-2-ylpyridine
SMILESCCCCCCOC[C@H](COCc1cccc(-c2ccccn2)n1)OCCCCCC
InChIInChI=1S/C26H40N2O3/c1-3-5-7-11-18-29-21-24(31-19-12-8-6-4-2)22-30-20-23-14-13-16-26(28-23)25-15-9-10-17-27-25/h9-10,13-17,24H,3-8,11-12,18-22H2,1-2H3/t24-/m1/s1
InChIKeyIZEABOBGVFICOX-XMMPIXPASA-N
XLogP6.22
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.62
LogP ≤ 56.22
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-dihexoxypropoxy]methyl]-6-pyridin-2-ylpyridine?
The IUPAC name of 2-[[(2R)-2,3-dihexoxypropoxy]methyl]-6-pyridin-2-ylpyridine (CID 131635625) is 2-[[(2R)-2,3-dihexoxypropoxy]methyl]-6-pyridin-2-ylpyridine.
What is the SMILES notation for 2-[[(2R)-2,3-dihexoxypropoxy]methyl]-6-pyridin-2-ylpyridine?
The canonical SMILES for 2-[[(2R)-2,3-dihexoxypropoxy]methyl]-6-pyridin-2-ylpyridine is CCCCCCOC[C@H](COCc1cccc(-c2ccccn2)n1)OCCCCCC.
What is the InChIKey of 2-[[(2R)-2,3-dihexoxypropoxy]methyl]-6-pyridin-2-ylpyridine?
The InChIKey is IZEABOBGVFICOX-XMMPIXPASA-N. The full InChI is InChI=1S/C26H40N2O3/c1-3-5-7-11-18-29-21-24(31-19-12-8-6-4-2)22-30-20-23-14-13-16-26(28-23)25-15-9-10-17-27-25/h9-10,13-17,24H,3-8,11-12,18-22H2,1-2H3/t24-/m1/s1.
What are the key properties of 2-[[(2R)-2,3-dihexoxypropoxy]methyl]-6-pyridin-2-ylpyridine?
2-[[(2R)-2,3-dihexoxypropoxy]methyl]-6-pyridin-2-ylpyridine has a molecular weight of 428.62 g/mol, XLogP of 6.22, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2,3-dihexoxypropoxy]methyl]-6-pyridin-2-ylpyridine is sourced from PubChem (CID 131635625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).