[(2R)-2-ethoxy-3-octadecoxypropyl] 2-pyridin-1-ium-1-ylethyl phosphate

C30H56NO6P — CID 177398037

IUPAC[(2R)-2-ethoxy-3-octadecoxypropyl] 2-pyridin-1-ium-1-ylethyl phosphate
SMILESCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[n+]1ccccc1)OCC
InChIInChI=1S/C30H56NO6P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-26-34-28-30(35-4-2)29-37-38(32,33)36-27-25-31-23-20-19-21-24-31/h19-21,23-24,30H,3-18,22,25-29H2,1-2H3/t30-/m1/s1
InChIKeyAYSSHVZZLRIQLQ-SSEXGKCCSA-N
MW557.75 g/mol
LogP7.16
Rot. Bonds28

About [(2R)-2-ethoxy-3-octadecoxypropyl] 2-pyridin-1-ium-1-ylethyl phosphate

[(2R)-2-ethoxy-3-octadecoxypropyl] 2-pyridin-1-ium-1-ylethyl phosphate (PubChem CID 177398037) has the molecular formula C30H56NO6P and a molecular weight of 557.75 g/mol. Its IUPAC name is [(2R)-2-ethoxy-3-octadecoxypropyl] 2-pyridin-1-ium-1-ylethyl phosphate.

Molecular Properties

Compound Name[(2R)-2-ethoxy-3-octadecoxypropyl] 2-pyridin-1-ium-1-ylethyl phosphate
PubChem CID177398037
Molecular FormulaC30H56NO6P
Molecular Weight557.75 g/mol
Exact Mass557.38
IUPAC Name[(2R)-2-ethoxy-3-octadecoxypropyl] 2-pyridin-1-ium-1-ylethyl phosphate
SMILESCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[n+]1ccccc1)OCC
InChIInChI=1S/C30H56NO6P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-26-34-28-30(35-4-2)29-37-38(32,33)36-27-25-31-23-20-19-21-24-31/h19-21,23-24,30H,3-18,22,25-29H2,1-2H3/t30-/m1/s1
InChIKeyAYSSHVZZLRIQLQ-SSEXGKCCSA-N
XLogP7.16
TPSA80.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.75
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

hexadecyl 2-pyridin-1-ium-1-ylethyl phosphate
CID 23641652
[3-octadecoxy-2-(piperidine-1-carbonyloxy)propyl] 2-pyridin-1-ium-1-ylethyl phosphate
CID 70459452
[3-octadecoxy-2-(3-oxobutanoyloxy)propyl] 3-pyridin-1-ium-1-ylpropyl phosphate
CID 70401434
[(2R)-2-ethoxy-3-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779416
(4-hexadecoxy-3-methoxybutyl)-(2-pyridin-1-ium-1-ylethoxy)phosphinate
CID 10324160
2-azaniumylethyl 2,3-dihexadecoxypropyl phosphate
CID 172880596
(2-hexadecoxy-3-tetradecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 24779402
[(2R)-2,3-diheptoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779437
2,3-dihexoxypropyl 2-(trimethylazaniumyl)ethyl phosphate
CID 16666988
(2-hexadecoxy-3-octoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 24779440
[2-(4-carboxybutoxy)-3-(2-octyldodecoxy)propyl] 2-pyridin-1-ium-1-ylethyl phosphate;methyl 5-[1-[2-bromoethoxy(hydroxy)phosphoryl]oxy-3-(2-octyldodecoxy)propan-2-yl]oxypentanoate
CID 159634218
diicosyl phosphate
CID 21219883

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-ethoxy-3-octadecoxypropyl] 2-pyridin-1-ium-1-ylethyl phosphate?
The IUPAC name of [(2R)-2-ethoxy-3-octadecoxypropyl] 2-pyridin-1-ium-1-ylethyl phosphate (CID 177398037) is [(2R)-2-ethoxy-3-octadecoxypropyl] 2-pyridin-1-ium-1-ylethyl phosphate.
What is the SMILES notation for [(2R)-2-ethoxy-3-octadecoxypropyl] 2-pyridin-1-ium-1-ylethyl phosphate?
The canonical SMILES for [(2R)-2-ethoxy-3-octadecoxypropyl] 2-pyridin-1-ium-1-ylethyl phosphate is CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[n+]1ccccc1)OCC.
What is the InChIKey of [(2R)-2-ethoxy-3-octadecoxypropyl] 2-pyridin-1-ium-1-ylethyl phosphate?
The InChIKey is AYSSHVZZLRIQLQ-SSEXGKCCSA-N. The full InChI is InChI=1S/C30H56NO6P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-26-34-28-30(35-4-2)29-37-38(32,33)36-27-25-31-23-20-19-21-24-31/h19-21,23-24,30H,3-18,22,25-29H2,1-2H3/t30-/m1/s1.
What are the key properties of [(2R)-2-ethoxy-3-octadecoxypropyl] 2-pyridin-1-ium-1-ylethyl phosphate?
[(2R)-2-ethoxy-3-octadecoxypropyl] 2-pyridin-1-ium-1-ylethyl phosphate has a molecular weight of 557.75 g/mol, XLogP of 7.16, 28 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-ethoxy-3-octadecoxypropyl] 2-pyridin-1-ium-1-ylethyl phosphate is sourced from PubChem (CID 177398037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).