[2-(5-dodecoxy-3-pyridinyl)-1-phosphonoethyl]phosphonic acid

C19H35NO7P2 — CID 25023891

IUPAC[2-(5-dodecoxy-3-pyridinyl)-1-phosphonoethyl]phosphonic acid
SMILESCCCCCCCCCCCCOc1cncc(CC(P(=O)(O)O)P(=O)(O)O)c1
InChIInChI=1S/C19H35NO7P2/c1-2-3-4-5-6-7-8-9-10-11-12-27-18-13-17(15-20-16-18)14-19(28(21,22)23)29(24,25)26/h13,15-16,19H,2-12,14H2,1H3,(H2,21,22,23)(H2,24,25,26)
InChIKeyQQFXMPQFWVHIMP-UHFFFAOYSA-N
MW451.44 g/mol
LogP4.61
Rot. Bonds16

About [2-(5-dodecoxy-3-pyridinyl)-1-phosphonoethyl]phosphonic acid

[2-(5-dodecoxy-3-pyridinyl)-1-phosphonoethyl]phosphonic acid (PubChem CID 25023891) has the molecular formula C19H35NO7P2 and a molecular weight of 451.44 g/mol. Its IUPAC name is [2-(5-dodecoxy-3-pyridinyl)-1-phosphonoethyl]phosphonic acid.

Molecular Properties

Compound Name[2-(5-dodecoxy-3-pyridinyl)-1-phosphonoethyl]phosphonic acid
PubChem CID25023891
Molecular FormulaC19H35NO7P2
Molecular Weight451.44 g/mol
Exact Mass451.19
IUPAC Name[2-(5-dodecoxy-3-pyridinyl)-1-phosphonoethyl]phosphonic acid
SMILESCCCCCCCCCCCCOc1cncc(CC(P(=O)(O)O)P(=O)(O)O)c1
InChIInChI=1S/C19H35NO7P2/c1-2-3-4-5-6-7-8-9-10-11-12-27-18-13-17(15-20-16-18)14-19(28(21,22)23)29(24,25)26/h13,15-16,19H,2-12,14H2,1H3,(H2,21,22,23)(H2,24,25,26)
InChIKeyQQFXMPQFWVHIMP-UHFFFAOYSA-N
XLogP4.61
TPSA137.18 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.44
LogP ≤ 54.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(5-dodecoxy-3-pyridinyl)-1-phosphonoethyl]phosphonic acid?
The IUPAC name of [2-(5-dodecoxy-3-pyridinyl)-1-phosphonoethyl]phosphonic acid (CID 25023891) is [2-(5-dodecoxy-3-pyridinyl)-1-phosphonoethyl]phosphonic acid.
What is the SMILES notation for [2-(5-dodecoxy-3-pyridinyl)-1-phosphonoethyl]phosphonic acid?
The canonical SMILES for [2-(5-dodecoxy-3-pyridinyl)-1-phosphonoethyl]phosphonic acid is CCCCCCCCCCCCOc1cncc(CC(P(=O)(O)O)P(=O)(O)O)c1.
What is the InChIKey of [2-(5-dodecoxy-3-pyridinyl)-1-phosphonoethyl]phosphonic acid?
The InChIKey is QQFXMPQFWVHIMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35NO7P2/c1-2-3-4-5-6-7-8-9-10-11-12-27-18-13-17(15-20-16-18)14-19(28(21,22)23)29(24,25)26/h13,15-16,19H,2-12,14H2,1H3,(H2,21,22,23)(H2,24,25,26).
What are the key properties of [2-(5-dodecoxy-3-pyridinyl)-1-phosphonoethyl]phosphonic acid?
[2-(5-dodecoxy-3-pyridinyl)-1-phosphonoethyl]phosphonic acid has a molecular weight of 451.44 g/mol, XLogP of 4.61, 16 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-dodecoxy-3-pyridinyl)-1-phosphonoethyl]phosphonic acid is sourced from PubChem (CID 25023891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).