(4-hexadecoxy-3-methoxybutyl)-(2-pyridin-1-ium-1-ylethoxy)phosphinate

C28H52NO5P — CID 10324160

IUPAC(4-hexadecoxy-3-methoxybutyl)-(2-pyridin-1-ium-1-ylethoxy)phosphinate
SMILESCCCCCCCCCCCCCCCCOCC(CCP(=O)([O-])OCC[n+]1ccccc1)OC
InChIInChI=1S/C28H52NO5P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-24-33-27-28(32-2)20-26-35(30,31)34-25-23-29-21-17-16-18-22-29/h16-18,21-22,28H,3-15,19-20,23-27H2,1-2H3
InChIKeyIZJGPKOQJPKLFM-UHFFFAOYSA-N
MW513.70 g/mol
LogP6.45
Rot. Bonds25

About (4-hexadecoxy-3-methoxybutyl)-(2-pyridin-1-ium-1-ylethoxy)phosphinate

(4-hexadecoxy-3-methoxybutyl)-(2-pyridin-1-ium-1-ylethoxy)phosphinate (PubChem CID 10324160) has the molecular formula C28H52NO5P and a molecular weight of 513.70 g/mol. Its IUPAC name is (4-hexadecoxy-3-methoxybutyl)-(2-pyridin-1-ium-1-ylethoxy)phosphinate.

Molecular Properties

Compound Name(4-hexadecoxy-3-methoxybutyl)-(2-pyridin-1-ium-1-ylethoxy)phosphinate
PubChem CID10324160
Molecular FormulaC28H52NO5P
Molecular Weight513.70 g/mol
Exact Mass513.36
IUPAC Name(4-hexadecoxy-3-methoxybutyl)-(2-pyridin-1-ium-1-ylethoxy)phosphinate
SMILESCCCCCCCCCCCCCCCCOCC(CCP(=O)([O-])OCC[n+]1ccccc1)OC
InChIInChI=1S/C28H52NO5P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-24-33-27-28(32-2)20-26-35(30,31)34-25-23-29-21-17-16-18-22-29/h16-18,21-22,28H,3-15,19-20,23-27H2,1-2H3
InChIKeyIZJGPKOQJPKLFM-UHFFFAOYSA-N
XLogP6.45
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds25
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.70
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

[(2R)-2-ethoxy-3-octadecoxypropyl] 2-pyridin-1-ium-1-ylethyl phosphate
CID 177398037
hexadecyl 2-pyridin-1-ium-1-ylethyl phosphate
CID 23641652
(3-acetyloxy-4-hexadecoxybutyl)-[2-(1,3-thiazol-3-ium-3-yl)ethoxy]phosphinate
CID 10256928
[(3R)-4-hexadecoxy-3-methoxybutyl]phosphonic acid
CID 10364120
[3-octadecoxy-2-(piperidine-1-carbonyloxy)propyl] 2-pyridin-1-ium-1-ylethyl phosphate
CID 70459452
2-methoxypropyl 2-pyridin-1-ium-1-ylethyl tridecan-3-yloxy phosphate
CID 88693807
(2-methoxy-3-octadecoxypropoxy)-[3-(trimethylazaniumyl)propyl]phosphinate
CID 172821649
1-[2-methoxy-4-[methoxy(methyl)phosphoryl]oxybutoxy]hexadecane
CID 57288612
1-(3-hexoxy-2-methoxypropoxy)hexane
CID 163381100
[3-octadecoxy-2-(3-oxobutanoyloxy)propyl] 3-pyridin-1-ium-1-ylpropyl phosphate
CID 70401434
hexoxy(hexyl)phosphinate;nickel(2+)
CID 87135978
sodium octoxy(octyl)phosphinate
CID 139819934

Frequently Asked Questions

What is the IUPAC name of (4-hexadecoxy-3-methoxybutyl)-(2-pyridin-1-ium-1-ylethoxy)phosphinate?
The IUPAC name of (4-hexadecoxy-3-methoxybutyl)-(2-pyridin-1-ium-1-ylethoxy)phosphinate (CID 10324160) is (4-hexadecoxy-3-methoxybutyl)-(2-pyridin-1-ium-1-ylethoxy)phosphinate.
What is the SMILES notation for (4-hexadecoxy-3-methoxybutyl)-(2-pyridin-1-ium-1-ylethoxy)phosphinate?
The canonical SMILES for (4-hexadecoxy-3-methoxybutyl)-(2-pyridin-1-ium-1-ylethoxy)phosphinate is CCCCCCCCCCCCCCCCOCC(CCP(=O)([O-])OCC[n+]1ccccc1)OC.
What is the InChIKey of (4-hexadecoxy-3-methoxybutyl)-(2-pyridin-1-ium-1-ylethoxy)phosphinate?
The InChIKey is IZJGPKOQJPKLFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H52NO5P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-24-33-27-28(32-2)20-26-35(30,31)34-25-23-29-21-17-16-18-22-29/h16-18,21-22,28H,3-15,19-20,23-27H2,1-2H3.
What are the key properties of (4-hexadecoxy-3-methoxybutyl)-(2-pyridin-1-ium-1-ylethoxy)phosphinate?
(4-hexadecoxy-3-methoxybutyl)-(2-pyridin-1-ium-1-ylethoxy)phosphinate has a molecular weight of 513.70 g/mol, XLogP of 6.45, 25 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hexadecoxy-3-methoxybutyl)-(2-pyridin-1-ium-1-ylethoxy)phosphinate is sourced from PubChem (CID 10324160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).