2,6-bis(2-diethoxyphosphorylethyl)-4-methylpyridine

C18H33NO6P2 — CID 142693588

IUPAC2,6-bis(2-diethoxyphosphorylethyl)-4-methylpyridine
SMILESCCOP(=O)(CCc1cc(C)cc(CCP(=O)(OCC)OCC)n1)OCC
InChIInChI=1S/C18H33NO6P2/c1-6-22-26(20,23-7-2)12-10-17-14-16(5)15-18(19-17)11-13-27(21,24-8-3)25-9-4/h14-15H,6-13H2,1-5H3
InChIKeyFXSPXTUKBDVGDM-UHFFFAOYSA-N
MW421.41 g/mol
LogP5.01
Rot. Bonds14

About 2,6-bis(2-diethoxyphosphorylethyl)-4-methylpyridine

2,6-bis(2-diethoxyphosphorylethyl)-4-methylpyridine (PubChem CID 142693588) has the molecular formula C18H33NO6P2 and a molecular weight of 421.41 g/mol. Its IUPAC name is 2,6-bis(2-diethoxyphosphorylethyl)-4-methylpyridine.

Molecular Properties

Compound Name2,6-bis(2-diethoxyphosphorylethyl)-4-methylpyridine
PubChem CID142693588
Molecular FormulaC18H33NO6P2
Molecular Weight421.41 g/mol
Exact Mass421.18
IUPAC Name2,6-bis(2-diethoxyphosphorylethyl)-4-methylpyridine
SMILESCCOP(=O)(CCc1cc(C)cc(CCP(=O)(OCC)OCC)n1)OCC
InChIInChI=1S/C18H33NO6P2/c1-6-22-26(20,23-7-2)12-10-17-14-16(5)15-18(19-17)11-13-27(21,24-8-3)25-9-4/h14-15H,6-13H2,1-5H3
InChIKeyFXSPXTUKBDVGDM-UHFFFAOYSA-N
XLogP5.01
TPSA83.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.41
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis(2-diethoxyphosphorylethyl)-4-methylpyridine?
The IUPAC name of 2,6-bis(2-diethoxyphosphorylethyl)-4-methylpyridine (CID 142693588) is 2,6-bis(2-diethoxyphosphorylethyl)-4-methylpyridine.
What is the SMILES notation for 2,6-bis(2-diethoxyphosphorylethyl)-4-methylpyridine?
The canonical SMILES for 2,6-bis(2-diethoxyphosphorylethyl)-4-methylpyridine is CCOP(=O)(CCc1cc(C)cc(CCP(=O)(OCC)OCC)n1)OCC.
What is the InChIKey of 2,6-bis(2-diethoxyphosphorylethyl)-4-methylpyridine?
The InChIKey is FXSPXTUKBDVGDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO6P2/c1-6-22-26(20,23-7-2)12-10-17-14-16(5)15-18(19-17)11-13-27(21,24-8-3)25-9-4/h14-15H,6-13H2,1-5H3.
What are the key properties of 2,6-bis(2-diethoxyphosphorylethyl)-4-methylpyridine?
2,6-bis(2-diethoxyphosphorylethyl)-4-methylpyridine has a molecular weight of 421.41 g/mol, XLogP of 5.01, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(2-diethoxyphosphorylethyl)-4-methylpyridine is sourced from PubChem (CID 142693588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).