[(2R)-2-hydroperoxy-3-tetradecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C22H48NO7P — CID 172855703

IUPAC[(2R)-2-hydroperoxy-3-tetradecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OO
InChIInChI=1S/C22H48NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-18-27-20-22(30-24)21-29-31(25,26)28-19-17-23(2,3)4/h22H,5-21H2,1-4H3,(H-,24,25,26)/t22-/m1/s1
InChIKeyYREOWGYCGRLCAN-JOCHJYFZSA-N
MW469.60 g/mol
LogP4.77
Rot. Bonds23

About [(2R)-2-hydroperoxy-3-tetradecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-2-hydroperoxy-3-tetradecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 172855703) has the molecular formula C22H48NO7P and a molecular weight of 469.60 g/mol. Its IUPAC name is [(2R)-2-hydroperoxy-3-tetradecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[(2R)-2-hydroperoxy-3-tetradecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID172855703
Molecular FormulaC22H48NO7P
Molecular Weight469.60 g/mol
Exact Mass469.32
IUPAC Name[(2R)-2-hydroperoxy-3-tetradecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OO
InChIInChI=1S/C22H48NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-18-27-20-22(30-24)21-29-31(25,26)28-19-17-23(2,3)4/h22H,5-21H2,1-4H3,(H-,24,25,26)/t22-/m1/s1
InChIKeyYREOWGYCGRLCAN-JOCHJYFZSA-N
XLogP4.77
TPSA97.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.60
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(2-methoxy-3-nonoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 5027624
(2-hexadecoxy-3-octoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 24779440
[(2R)-2,3-diheptoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779437
(2-hexadecoxy-3-tetradecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 24779402
2,3-dihexoxypropyl 2-(trimethylazaniumyl)ethyl phosphate
CID 16666988
[(2R)-2-ethoxy-3-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779416
(2-propanoyloxy-3-tricosoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 165305155
(2-methoxycarbonyloxy-3-octoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 88694898
(2-decanoyloxy-3-hexadecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 138304415
(2-octadecanoyloxy-3-pentadecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 165216714
[(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 [(2R)-2-hydroperoxy-3-tetradecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [(2R)-2-hydroperoxy-3-tetradecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 172855703) is [(2R)-2-hydroperoxy-3-tetradecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [(2R)-2-hydroperoxy-3-tetradecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [(2R)-2-hydroperoxy-3-tetradecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OO.
What is the InChIKey of [(2R)-2-hydroperoxy-3-tetradecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is YREOWGYCGRLCAN-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H48NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-18-27-20-22(30-24)21-29-31(25,26)28-19-17-23(2,3)4/h22H,5-21H2,1-4H3,(H-,24,25,26)/t22-/m1/s1.
What are the key properties of [(2R)-2-hydroperoxy-3-tetradecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
[(2R)-2-hydroperoxy-3-tetradecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 469.60 g/mol, XLogP of 4.77, 23 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-hydroperoxy-3-tetradecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 172855703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).