[3-octadecoxy-2-(piperidine-1-carbonyloxy)propyl] 2-pyridin-1-ium-1-ylethyl phosphate

C34H61N2O7P — CID 70459452

IUPAC[3-octadecoxy-2-(piperidine-1-carbonyloxy)propyl] 2-pyridin-1-ium-1-ylethyl phosphate
SMILESCCCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[n+]1ccccc1)OC(=O)N1CCCCC1
InChIInChI=1S/C34H61N2O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-29-40-31-33(43-34(37)36-26-21-18-22-27-36)32-42-44(38,39)41-30-28-35-24-19-17-20-25-35/h17,19-20,24-25,33H,2-16,18,21-23,26-32H2,1H3
InChIKeyKCQSQYCNVQDOSG-UHFFFAOYSA-N
MW640.84 g/mol
LogP7.74
Rot. Bonds27

About [3-octadecoxy-2-(piperidine-1-carbonyloxy)propyl] 2-pyridin-1-ium-1-ylethyl phosphate

[3-octadecoxy-2-(piperidine-1-carbonyloxy)propyl] 2-pyridin-1-ium-1-ylethyl phosphate (PubChem CID 70459452) has the molecular formula C34H61N2O7P and a molecular weight of 640.84 g/mol. Its IUPAC name is [3-octadecoxy-2-(piperidine-1-carbonyloxy)propyl] 2-pyridin-1-ium-1-ylethyl phosphate.

Molecular Properties

Compound Name[3-octadecoxy-2-(piperidine-1-carbonyloxy)propyl] 2-pyridin-1-ium-1-ylethyl phosphate
PubChem CID70459452
Molecular FormulaC34H61N2O7P
Molecular Weight640.84 g/mol
Exact Mass640.42
IUPAC Name[3-octadecoxy-2-(piperidine-1-carbonyloxy)propyl] 2-pyridin-1-ium-1-ylethyl phosphate
SMILESCCCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[n+]1ccccc1)OC(=O)N1CCCCC1
InChIInChI=1S/C34H61N2O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-29-40-31-33(43-34(37)36-26-21-18-22-27-36)32-42-44(38,39)41-30-28-35-24-19-17-20-25-35/h17,19-20,24-25,33H,2-16,18,21-23,26-32H2,1H3
InChIKeyKCQSQYCNVQDOSG-UHFFFAOYSA-N
XLogP7.74
TPSA101.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds27
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.84
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-octadecoxy-2-(3-oxobutanoyloxy)propyl] 3-pyridin-1-ium-1-ylpropyl phosphate
CID 70401434
[(2R)-2-ethoxy-3-octadecoxypropyl] 2-pyridin-1-ium-1-ylethyl phosphate
CID 177398037
hexadecyl 2-pyridin-1-ium-1-ylethyl phosphate
CID 23641652
(4-hexadecoxy-3-methoxybutyl)-(2-pyridin-1-ium-1-ylethoxy)phosphinate
CID 10324160
[(2R,3aS,6aS)-2-(hexoxymethyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]methyl 2-pyridin-1-ium-1-ylethyl phosphate
CID 10623026
(2-methoxycarbonyloxy-3-octoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 88694898
(2-propanoyloxy-3-tricosoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 165305155
(2-decanoyloxy-3-hexadecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 138304415
(2-octadecanoyloxy-3-pentadecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 165216714
[(2S)-2-butanoyloxy-3-hexadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 87401997
[(2R)-2-hexadecanoyloxy-3-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779323
(3-hexadecoxy-2-pentacosanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 138256444

Frequently Asked Questions

What is the IUPAC name of [3-octadecoxy-2-(piperidine-1-carbonyloxy)propyl] 2-pyridin-1-ium-1-ylethyl phosphate?
The IUPAC name of [3-octadecoxy-2-(piperidine-1-carbonyloxy)propyl] 2-pyridin-1-ium-1-ylethyl phosphate (CID 70459452) is [3-octadecoxy-2-(piperidine-1-carbonyloxy)propyl] 2-pyridin-1-ium-1-ylethyl phosphate.
What is the SMILES notation for [3-octadecoxy-2-(piperidine-1-carbonyloxy)propyl] 2-pyridin-1-ium-1-ylethyl phosphate?
The canonical SMILES for [3-octadecoxy-2-(piperidine-1-carbonyloxy)propyl] 2-pyridin-1-ium-1-ylethyl phosphate is CCCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[n+]1ccccc1)OC(=O)N1CCCCC1.
What is the InChIKey of [3-octadecoxy-2-(piperidine-1-carbonyloxy)propyl] 2-pyridin-1-ium-1-ylethyl phosphate?
The InChIKey is KCQSQYCNVQDOSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H61N2O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-29-40-31-33(43-34(37)36-26-21-18-22-27-36)32-42-44(38,39)41-30-28-35-24-19-17-20-25-35/h17,19-20,24-25,33H,2-16,18,21-23,26-32H2,1H3.
What are the key properties of [3-octadecoxy-2-(piperidine-1-carbonyloxy)propyl] 2-pyridin-1-ium-1-ylethyl phosphate?
[3-octadecoxy-2-(piperidine-1-carbonyloxy)propyl] 2-pyridin-1-ium-1-ylethyl phosphate has a molecular weight of 640.84 g/mol, XLogP of 7.74, 27 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-octadecoxy-2-(piperidine-1-carbonyloxy)propyl] 2-pyridin-1-ium-1-ylethyl phosphate is sourced from PubChem (CID 70459452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).