[3-[(11Z,14Z)-henicosa-11,14-dienoxy]-2-octadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C47H92NO7P — CID 165261943

IUPAC[3-[(11Z,14Z)-henicosa-11,14-dienoxy]-2-octadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCC/C=C\C/C=C\CCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C47H92NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-42-52-44-46(45-54-56(50,51)53-43-41-48(3,4)5)55-47(49)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h16,18,22-23,46H,6-15,17,19-21,24-45H2,1-5H3/b18-16-,23-22-
InChIKeyNLCKNBJHHZKILV-TVHMIOOGSA-N
MW814.23 g/mol
LogP13.37
Rot. Bonds44

About [3-[(11Z,14Z)-henicosa-11,14-dienoxy]-2-octadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[3-[(11Z,14Z)-henicosa-11,14-dienoxy]-2-octadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 165261943) has the molecular formula C47H92NO7P and a molecular weight of 814.23 g/mol. Its IUPAC name is [3-[(11Z,14Z)-henicosa-11,14-dienoxy]-2-octadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[3-[(11Z,14Z)-henicosa-11,14-dienoxy]-2-octadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID165261943
Molecular FormulaC47H92NO7P
Molecular Weight814.23 g/mol
Exact Mass813.66
IUPAC Name[3-[(11Z,14Z)-henicosa-11,14-dienoxy]-2-octadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCC/C=C\C/C=C\CCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C47H92NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-42-52-44-46(45-54-56(50,51)53-43-41-48(3,4)5)55-47(49)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h16,18,22-23,46H,6-15,17,19-21,24-45H2,1-5H3/b18-16-,23-22-
InChIKeyNLCKNBJHHZKILV-TVHMIOOGSA-N
XLogP13.37
TPSA94.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds44
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.23
LogP ≤ 513.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[3-[(13Z,16Z)-docosa-13,16-dienoxy]-2-docosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 165233369
[(2R)-3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoxy]-2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 53481769
[3-[(13Z,16Z)-docosa-13,16-dienoxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 165334923
[(2R)-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-icosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 52923848
[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-icosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 165268279
[2-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]oxy-3-[(Z)-icos-11-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 165207744
[2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 165266165
[3-[(13Z,16Z)-docosa-13,16-dienoxy]-2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 165194965
[(2R)-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 52923796
[2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138292386
[2-nonanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138278970
[2-dodecanoyloxy-3-[(17Z,20Z)-octacosa-17,20-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 165305309

Frequently Asked Questions

What is the IUPAC name of [3-[(11Z,14Z)-henicosa-11,14-dienoxy]-2-octadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [3-[(11Z,14Z)-henicosa-11,14-dienoxy]-2-octadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 165261943) is [3-[(11Z,14Z)-henicosa-11,14-dienoxy]-2-octadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [3-[(11Z,14Z)-henicosa-11,14-dienoxy]-2-octadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [3-[(11Z,14Z)-henicosa-11,14-dienoxy]-2-octadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCC/C=C\C/C=C\CCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of [3-[(11Z,14Z)-henicosa-11,14-dienoxy]-2-octadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is NLCKNBJHHZKILV-TVHMIOOGSA-N. The full InChI is InChI=1S/C47H92NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-42-52-44-46(45-54-56(50,51)53-43-41-48(3,4)5)55-47(49)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h16,18,22-23,46H,6-15,17,19-21,24-45H2,1-5H3/b18-16-,23-22-.
What are the key properties of [3-[(11Z,14Z)-henicosa-11,14-dienoxy]-2-octadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
[3-[(11Z,14Z)-henicosa-11,14-dienoxy]-2-octadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 814.23 g/mol, XLogP of 13.37, 44 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(11Z,14Z)-henicosa-11,14-dienoxy]-2-octadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 165261943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).