hydroxy-[1-phosphono-2-(3-undecylpyridin-1-ium-1-yl)ethyl]phosphinate

C18H33NO6P2 — CID 155553056

IUPAChydroxy-[1-phosphono-2-(3-undecylpyridin-1-ium-1-yl)ethyl]phosphinate
SMILESCCCCCCCCCCCc1ccc[n+](CC(P(=O)([O-])O)P(=O)(O)O)c1
InChIInChI=1S/C18H33NO6P2/c1-2-3-4-5-6-7-8-9-10-12-17-13-11-14-19(15-17)16-18(26(20,21)22)27(23,24)25/h11,13-15,18H,2-10,12,16H2,1H3,(H3-,20,21,22,23,24,25)
InChIKeyGGIXEXJWZGHUSK-UHFFFAOYSA-N
MW421.41 g/mol
LogP3.10
Rot. Bonds14

About hydroxy-[1-phosphono-2-(3-undecylpyridin-1-ium-1-yl)ethyl]phosphinate

hydroxy-[1-phosphono-2-(3-undecylpyridin-1-ium-1-yl)ethyl]phosphinate (PubChem CID 155553056) has the molecular formula C18H33NO6P2 and a molecular weight of 421.41 g/mol. Its IUPAC name is hydroxy-[1-phosphono-2-(3-undecylpyridin-1-ium-1-yl)ethyl]phosphinate.

Molecular Properties

Compound Namehydroxy-[1-phosphono-2-(3-undecylpyridin-1-ium-1-yl)ethyl]phosphinate
PubChem CID155553056
Molecular FormulaC18H33NO6P2
Molecular Weight421.41 g/mol
Exact Mass421.18
IUPAC Namehydroxy-[1-phosphono-2-(3-undecylpyridin-1-ium-1-yl)ethyl]phosphinate
SMILESCCCCCCCCCCCc1ccc[n+](CC(P(=O)([O-])O)P(=O)(O)O)c1
InChIInChI=1S/C18H33NO6P2/c1-2-3-4-5-6-7-8-9-10-12-17-13-11-14-19(15-17)16-18(26(20,21)22)27(23,24)25/h11,13-15,18H,2-10,12,16H2,1H3,(H3-,20,21,22,23,24,25)
InChIKeyGGIXEXJWZGHUSK-UHFFFAOYSA-N
XLogP3.10
TPSA121.77 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.41
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 hydroxy-[1-phosphono-2-(3-undecylpyridin-1-ium-1-yl)ethyl]phosphinate 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 hydroxy-[1-phosphono-2-(3-undecylpyridin-1-ium-1-yl)ethyl]phosphinate?
The IUPAC name of hydroxy-[1-phosphono-2-(3-undecylpyridin-1-ium-1-yl)ethyl]phosphinate (CID 155553056) is hydroxy-[1-phosphono-2-(3-undecylpyridin-1-ium-1-yl)ethyl]phosphinate.
What is the SMILES notation for hydroxy-[1-phosphono-2-(3-undecylpyridin-1-ium-1-yl)ethyl]phosphinate?
The canonical SMILES for hydroxy-[1-phosphono-2-(3-undecylpyridin-1-ium-1-yl)ethyl]phosphinate is CCCCCCCCCCCc1ccc[n+](CC(P(=O)([O-])O)P(=O)(O)O)c1.
What is the InChIKey of hydroxy-[1-phosphono-2-(3-undecylpyridin-1-ium-1-yl)ethyl]phosphinate?
The InChIKey is GGIXEXJWZGHUSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO6P2/c1-2-3-4-5-6-7-8-9-10-12-17-13-11-14-19(15-17)16-18(26(20,21)22)27(23,24)25/h11,13-15,18H,2-10,12,16H2,1H3,(H3-,20,21,22,23,24,25).
What are the key properties of hydroxy-[1-phosphono-2-(3-undecylpyridin-1-ium-1-yl)ethyl]phosphinate?
hydroxy-[1-phosphono-2-(3-undecylpyridin-1-ium-1-yl)ethyl]phosphinate has a molecular weight of 421.41 g/mol, XLogP of 3.10, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy-[1-phosphono-2-(3-undecylpyridin-1-ium-1-yl)ethyl]phosphinate is sourced from PubChem (CID 155553056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).