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

C15H27NO7P2 — CID 25023882

IUPAC[2-(5-heptoxy-1-methylpyridin-1-ium-3-yl)-1-phosphonoethyl]-hydroxyphosphinate
SMILESCCCCCCCOc1cc(CC(P(=O)([O-])O)P(=O)(O)O)c[n+](C)c1
InChIInChI=1S/C15H27NO7P2/c1-3-4-5-6-7-8-23-14-9-13(11-16(2)12-14)10-15(24(17,18)19)25(20,21)22/h9,11-12,15H,3-8,10H2,1-2H3,(H3-,17,18,19,20,21,22)
InChIKeyGGWWUDKWRXFYLP-UHFFFAOYSA-N
MW395.33 g/mol
LogP1.45
Rot. Bonds11

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

[2-(5-heptoxy-1-methylpyridin-1-ium-3-yl)-1-phosphonoethyl]-hydroxyphosphinate (PubChem CID 25023882) has the molecular formula C15H27NO7P2 and a molecular weight of 395.33 g/mol. Its IUPAC name is [2-(5-heptoxy-1-methylpyridin-1-ium-3-yl)-1-phosphonoethyl]-hydroxyphosphinate.

Molecular Properties

Compound Name[2-(5-heptoxy-1-methylpyridin-1-ium-3-yl)-1-phosphonoethyl]-hydroxyphosphinate
PubChem CID25023882
Molecular FormulaC15H27NO7P2
Molecular Weight395.33 g/mol
Exact Mass395.13
IUPAC Name[2-(5-heptoxy-1-methylpyridin-1-ium-3-yl)-1-phosphonoethyl]-hydroxyphosphinate
SMILESCCCCCCCOc1cc(CC(P(=O)([O-])O)P(=O)(O)O)c[n+](C)c1
InChIInChI=1S/C15H27NO7P2/c1-3-4-5-6-7-8-23-14-9-13(11-16(2)12-14)10-15(24(17,18)19)25(20,21)22/h9,11-12,15H,3-8,10H2,1-2H3,(H3-,17,18,19,20,21,22)
InChIKeyGGWWUDKWRXFYLP-UHFFFAOYSA-N
XLogP1.45
TPSA131.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.33
LogP ≤ 51.45
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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Related Compounds

(4-dodecoxyphenoxy)-methylphosphinic acid
CID 139804509
dipotassium;1-dodecoxydodecane;hydrogen phosphate
CID 173239706
[3-(hydroxymethyl)-5-tetradecoxyphenyl]methanol
CID 67507886
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
[4-oxo-2-[(3-tridecoxyphenyl)methyl]hexyl] 3-(trimethylazaniumyl)propyl phosphate
CID 172684706
(3,5-dipentoxyphenyl)methanol
CID 121005447
1-butyl-3,5-di(octacosoxy)benzene
CID 91381222
1-octoxy-4-[1,2,2-tris(4-octoxyphenyl)ethenyl]benzene
CID 177402609
1-butyl-3,5-diheptoxybenzene
CID 91325989
1-butyl-3,5-di(undecoxy)benzene
CID 173166651
[1-[hydroxy(methoxy)phosphanyl]-2-(3-octoxypyridin-1-ium-1-yl)ethyl]phosphonic acid
CID 145085820

Frequently Asked Questions

What is the IUPAC name of [2-(5-heptoxy-1-methylpyridin-1-ium-3-yl)-1-phosphonoethyl]-hydroxyphosphinate?
The IUPAC name of [2-(5-heptoxy-1-methylpyridin-1-ium-3-yl)-1-phosphonoethyl]-hydroxyphosphinate (CID 25023882) is [2-(5-heptoxy-1-methylpyridin-1-ium-3-yl)-1-phosphonoethyl]-hydroxyphosphinate.
What is the SMILES notation for [2-(5-heptoxy-1-methylpyridin-1-ium-3-yl)-1-phosphonoethyl]-hydroxyphosphinate?
The canonical SMILES for [2-(5-heptoxy-1-methylpyridin-1-ium-3-yl)-1-phosphonoethyl]-hydroxyphosphinate is CCCCCCCOc1cc(CC(P(=O)([O-])O)P(=O)(O)O)c[n+](C)c1.
What is the InChIKey of [2-(5-heptoxy-1-methylpyridin-1-ium-3-yl)-1-phosphonoethyl]-hydroxyphosphinate?
The InChIKey is GGWWUDKWRXFYLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO7P2/c1-3-4-5-6-7-8-23-14-9-13(11-16(2)12-14)10-15(24(17,18)19)25(20,21)22/h9,11-12,15H,3-8,10H2,1-2H3,(H3-,17,18,19,20,21,22).
What are the key properties of [2-(5-heptoxy-1-methylpyridin-1-ium-3-yl)-1-phosphonoethyl]-hydroxyphosphinate?
[2-(5-heptoxy-1-methylpyridin-1-ium-3-yl)-1-phosphonoethyl]-hydroxyphosphinate has a molecular weight of 395.33 g/mol, XLogP of 1.45, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-heptoxy-1-methylpyridin-1-ium-3-yl)-1-phosphonoethyl]-hydroxyphosphinate is sourced from PubChem (CID 25023882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).