[2-(5-decoxy-1-methylpyridin-1-ium-3-yl)-1-phosphonoethyl]-hydroxyphosphinate

C18H33NO7P2 — CID 25023861

IUPAC[2-(5-decoxy-1-methylpyridin-1-ium-3-yl)-1-phosphonoethyl]-hydroxyphosphinate
SMILESCCCCCCCCCCOc1cc(CC(P(=O)([O-])O)P(=O)(O)O)c[n+](C)c1
InChIInChI=1S/C18H33NO7P2/c1-3-4-5-6-7-8-9-10-11-26-17-12-16(14-19(2)15-17)13-18(27(20,21)22)28(23,24)25/h12,14-15,18H,3-11,13H2,1-2H3,(H3-,20,21,22,23,24,25)
InChIKeyPUCSJEGLZHMUSS-UHFFFAOYSA-N
MW437.41 g/mol
LogP2.62
Rot. Bonds14

About [2-(5-decoxy-1-methylpyridin-1-ium-3-yl)-1-phosphonoethyl]-hydroxyphosphinate

[2-(5-decoxy-1-methylpyridin-1-ium-3-yl)-1-phosphonoethyl]-hydroxyphosphinate (PubChem CID 25023861) has the molecular formula C18H33NO7P2 and a molecular weight of 437.41 g/mol. Its IUPAC name is [2-(5-decoxy-1-methylpyridin-1-ium-3-yl)-1-phosphonoethyl]-hydroxyphosphinate.

Molecular Properties

Compound Name[2-(5-decoxy-1-methylpyridin-1-ium-3-yl)-1-phosphonoethyl]-hydroxyphosphinate
PubChem CID25023861
Molecular FormulaC18H33NO7P2
Molecular Weight437.41 g/mol
Exact Mass437.17
IUPAC Name[2-(5-decoxy-1-methylpyridin-1-ium-3-yl)-1-phosphonoethyl]-hydroxyphosphinate
SMILESCCCCCCCCCCOc1cc(CC(P(=O)([O-])O)P(=O)(O)O)c[n+](C)c1
InChIInChI=1S/C18H33NO7P2/c1-3-4-5-6-7-8-9-10-11-26-17-12-16(14-19(2)15-17)13-18(27(20,21)22)28(23,24)25/h12,14-15,18H,3-11,13H2,1-2H3,(H3-,20,21,22,23,24,25)
InChIKeyPUCSJEGLZHMUSS-UHFFFAOYSA-N
XLogP2.62
TPSA131.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.41
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(5-decoxy-1-methylpyridin-1-ium-3-yl)-1-phosphonoethyl]-hydroxyphosphinate?
The IUPAC name of [2-(5-decoxy-1-methylpyridin-1-ium-3-yl)-1-phosphonoethyl]-hydroxyphosphinate (CID 25023861) is [2-(5-decoxy-1-methylpyridin-1-ium-3-yl)-1-phosphonoethyl]-hydroxyphosphinate.
What is the SMILES notation for [2-(5-decoxy-1-methylpyridin-1-ium-3-yl)-1-phosphonoethyl]-hydroxyphosphinate?
The canonical SMILES for [2-(5-decoxy-1-methylpyridin-1-ium-3-yl)-1-phosphonoethyl]-hydroxyphosphinate is CCCCCCCCCCOc1cc(CC(P(=O)([O-])O)P(=O)(O)O)c[n+](C)c1.
What is the InChIKey of [2-(5-decoxy-1-methylpyridin-1-ium-3-yl)-1-phosphonoethyl]-hydroxyphosphinate?
The InChIKey is PUCSJEGLZHMUSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO7P2/c1-3-4-5-6-7-8-9-10-11-26-17-12-16(14-19(2)15-17)13-18(27(20,21)22)28(23,24)25/h12,14-15,18H,3-11,13H2,1-2H3,(H3-,20,21,22,23,24,25).
What are the key properties of [2-(5-decoxy-1-methylpyridin-1-ium-3-yl)-1-phosphonoethyl]-hydroxyphosphinate?
[2-(5-decoxy-1-methylpyridin-1-ium-3-yl)-1-phosphonoethyl]-hydroxyphosphinate has a molecular weight of 437.41 g/mol, XLogP of 2.62, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-decoxy-1-methylpyridin-1-ium-3-yl)-1-phosphonoethyl]-hydroxyphosphinate is sourced from PubChem (CID 25023861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).