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

C20H37NO6P2 — CID 155540956

IUPAChydroxy-[1-phosphono-2-(3-tridecylpyridin-1-ium-1-yl)ethyl]phosphinate
SMILESCCCCCCCCCCCCCc1ccc[n+](CC(P(=O)([O-])O)P(=O)(O)O)c1
InChIInChI=1S/C20H37NO6P2/c1-2-3-4-5-6-7-8-9-10-11-12-14-19-15-13-16-21(17-19)18-20(28(22,23)24)29(25,26)27/h13,15-17,20H,2-12,14,18H2,1H3,(H3-,22,23,24,25,26,27)
InChIKeyYVHSKMXTQQPLQW-UHFFFAOYSA-N
MW449.47 g/mol
LogP3.88
Rot. Bonds16

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

hydroxy-[1-phosphono-2-(3-tridecylpyridin-1-ium-1-yl)ethyl]phosphinate (PubChem CID 155540956) has the molecular formula C20H37NO6P2 and a molecular weight of 449.47 g/mol. Its IUPAC name is hydroxy-[1-phosphono-2-(3-tridecylpyridin-1-ium-1-yl)ethyl]phosphinate.

Molecular Properties

Compound Namehydroxy-[1-phosphono-2-(3-tridecylpyridin-1-ium-1-yl)ethyl]phosphinate
PubChem CID155540956
Molecular FormulaC20H37NO6P2
Molecular Weight449.47 g/mol
Exact Mass449.21
IUPAC Namehydroxy-[1-phosphono-2-(3-tridecylpyridin-1-ium-1-yl)ethyl]phosphinate
SMILESCCCCCCCCCCCCCc1ccc[n+](CC(P(=O)([O-])O)P(=O)(O)O)c1
InChIInChI=1S/C20H37NO6P2/c1-2-3-4-5-6-7-8-9-10-11-12-14-19-15-13-16-21(17-19)18-20(28(22,23)24)29(25,26)27/h13,15-17,20H,2-12,14,18H2,1H3,(H3-,22,23,24,25,26,27)
InChIKeyYVHSKMXTQQPLQW-UHFFFAOYSA-N
XLogP3.88
TPSA121.77 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.47
LogP ≤ 53.88
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'}

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Related Compounds

3-Butylpyridine
CID 10874
3-Pentylpyridine
CID 238307
Cetylpyridinium chloride monohydrate
CID 22324
Miripirium chloride
CID 17671
Miripirium
CID 17672
Piridronic acid
CID 57637
3-Hexylpyridine
CID 22766
Deoxy risedronic acid
CID 10468166
1-Hexadecylpyridin-1-ium bromide--water (1/1/1)
CID 16211806
4-Pentylpyridine
CID 72918
Pyridine, 4-decyl-
CID 13563860
NE 58051
CID 128523

Frequently Asked Questions

What is the IUPAC name of hydroxy-[1-phosphono-2-(3-tridecylpyridin-1-ium-1-yl)ethyl]phosphinate?
The IUPAC name of hydroxy-[1-phosphono-2-(3-tridecylpyridin-1-ium-1-yl)ethyl]phosphinate (CID 155540956) is hydroxy-[1-phosphono-2-(3-tridecylpyridin-1-ium-1-yl)ethyl]phosphinate.
What is the SMILES notation for hydroxy-[1-phosphono-2-(3-tridecylpyridin-1-ium-1-yl)ethyl]phosphinate?
The canonical SMILES for hydroxy-[1-phosphono-2-(3-tridecylpyridin-1-ium-1-yl)ethyl]phosphinate is CCCCCCCCCCCCCc1ccc[n+](CC(P(=O)([O-])O)P(=O)(O)O)c1.
What is the InChIKey of hydroxy-[1-phosphono-2-(3-tridecylpyridin-1-ium-1-yl)ethyl]phosphinate?
The InChIKey is YVHSKMXTQQPLQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37NO6P2/c1-2-3-4-5-6-7-8-9-10-11-12-14-19-15-13-16-21(17-19)18-20(28(22,23)24)29(25,26)27/h13,15-17,20H,2-12,14,18H2,1H3,(H3-,22,23,24,25,26,27).
What are the key properties of hydroxy-[1-phosphono-2-(3-tridecylpyridin-1-ium-1-yl)ethyl]phosphinate?
hydroxy-[1-phosphono-2-(3-tridecylpyridin-1-ium-1-yl)ethyl]phosphinate has a molecular weight of 449.47 g/mol, XLogP of 3.88, 16 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-tridecylpyridin-1-ium-1-yl)ethyl]phosphinate is sourced from PubChem (CID 155540956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).