[2-(3-dodecoxypyridin-1-ium-1-yl)-1-phosphonoethyl]-hydroxyphosphinate

C19H35NO7P2 — CID 25023888

IUPAC[2-(3-dodecoxypyridin-1-ium-1-yl)-1-phosphonoethyl]-hydroxyphosphinate
SMILESCCCCCCCCCCCCOc1ccc[n+](CC(P(=O)([O-])O)P(=O)(O)O)c1
InChIInChI=1S/C19H35NO7P2/c1-2-3-4-5-6-7-8-9-10-11-15-27-18-13-12-14-20(16-18)17-19(28(21,22)23)29(24,25)26/h12-14,16,19H,2-11,15,17H2,1H3,(H3-,21,22,23,24,25,26)
InChIKeyMQXBHLXYQURAFW-UHFFFAOYSA-N
MW451.44 g/mol
LogP3.32
Rot. Bonds16

About [2-(3-dodecoxypyridin-1-ium-1-yl)-1-phosphonoethyl]-hydroxyphosphinate

[2-(3-dodecoxypyridin-1-ium-1-yl)-1-phosphonoethyl]-hydroxyphosphinate (PubChem CID 25023888) has the molecular formula C19H35NO7P2 and a molecular weight of 451.44 g/mol. Its IUPAC name is [2-(3-dodecoxypyridin-1-ium-1-yl)-1-phosphonoethyl]-hydroxyphosphinate.

Molecular Properties

Compound Name[2-(3-dodecoxypyridin-1-ium-1-yl)-1-phosphonoethyl]-hydroxyphosphinate
PubChem CID25023888
Molecular FormulaC19H35NO7P2
Molecular Weight451.44 g/mol
Exact Mass451.19
IUPAC Name[2-(3-dodecoxypyridin-1-ium-1-yl)-1-phosphonoethyl]-hydroxyphosphinate
SMILESCCCCCCCCCCCCOc1ccc[n+](CC(P(=O)([O-])O)P(=O)(O)O)c1
InChIInChI=1S/C19H35NO7P2/c1-2-3-4-5-6-7-8-9-10-11-15-27-18-13-12-14-20(16-18)17-19(28(21,22)23)29(24,25)26/h12-14,16,19H,2-11,15,17H2,1H3,(H3-,21,22,23,24,25,26)
InChIKeyMQXBHLXYQURAFW-UHFFFAOYSA-N
XLogP3.32
TPSA131.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.44
LogP ≤ 53.32
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'}

Analyze [2-(3-dodecoxypyridin-1-ium-1-yl)-1-phosphonoethyl]-hydroxyphosphinate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(3-dodecoxypyridin-1-ium-1-yl)-1-phosphonoethyl]-hydroxyphosphinate?
The IUPAC name of [2-(3-dodecoxypyridin-1-ium-1-yl)-1-phosphonoethyl]-hydroxyphosphinate (CID 25023888) is [2-(3-dodecoxypyridin-1-ium-1-yl)-1-phosphonoethyl]-hydroxyphosphinate.
What is the SMILES notation for [2-(3-dodecoxypyridin-1-ium-1-yl)-1-phosphonoethyl]-hydroxyphosphinate?
The canonical SMILES for [2-(3-dodecoxypyridin-1-ium-1-yl)-1-phosphonoethyl]-hydroxyphosphinate is CCCCCCCCCCCCOc1ccc[n+](CC(P(=O)([O-])O)P(=O)(O)O)c1.
What is the InChIKey of [2-(3-dodecoxypyridin-1-ium-1-yl)-1-phosphonoethyl]-hydroxyphosphinate?
The InChIKey is MQXBHLXYQURAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35NO7P2/c1-2-3-4-5-6-7-8-9-10-11-15-27-18-13-12-14-20(16-18)17-19(28(21,22)23)29(24,25)26/h12-14,16,19H,2-11,15,17H2,1H3,(H3-,21,22,23,24,25,26).
What are the key properties of [2-(3-dodecoxypyridin-1-ium-1-yl)-1-phosphonoethyl]-hydroxyphosphinate?
[2-(3-dodecoxypyridin-1-ium-1-yl)-1-phosphonoethyl]-hydroxyphosphinate has a molecular weight of 451.44 g/mol, XLogP of 3.32, 16 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-dodecoxypyridin-1-ium-1-yl)-1-phosphonoethyl]-hydroxyphosphinate is sourced from PubChem (CID 25023888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).