[3-[(2E,4E)-octadeca-2,4-dienoyl]oxy-2-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C44H86NO7P — CID 14283608

IUPAC[3-[(2E,4E)-octadeca-2,4-dienoyl]oxy-2-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCC/C=C/C=C/C(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C44H86NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-43(42-52-53(47,48)51-40-38-45(3,4)5)41-50-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h31,33,35,37,43H,6-30,32,34,36,38-42H2,1-5H3/b33-31+,37-35+
InChIKeyVNHBMJOPPZBVRI-SYONQHTBSA-N
MW772.15 g/mol
LogP12.20
Rot. Bonds41

About [3-[(2E,4E)-octadeca-2,4-dienoyl]oxy-2-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[3-[(2E,4E)-octadeca-2,4-dienoyl]oxy-2-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 14283608) has the molecular formula C44H86NO7P and a molecular weight of 772.15 g/mol. Its IUPAC name is [3-[(2E,4E)-octadeca-2,4-dienoyl]oxy-2-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[3-[(2E,4E)-octadeca-2,4-dienoyl]oxy-2-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID14283608
Molecular FormulaC44H86NO7P
Molecular Weight772.15 g/mol
Exact Mass771.61
IUPAC Name[3-[(2E,4E)-octadeca-2,4-dienoyl]oxy-2-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCC/C=C/C=C/C(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C44H86NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-43(42-52-53(47,48)51-40-38-45(3,4)5)41-50-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h31,33,35,37,43H,6-30,32,34,36,38-42H2,1-5H3/b33-31+,37-35+
InChIKeyVNHBMJOPPZBVRI-SYONQHTBSA-N
XLogP12.20
TPSA94.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds41
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.15
LogP ≤ 512.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[(2R)-2,3-di(docosa-2,4,6,8,10,12-hexaenoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 87082298
[(2R)-2-octadeca-2,4,6-trienoyloxy-3-octadec-2-enoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 175960847
[(2R)-3-[(2E,4E)-octadeca-2,4-dienoyl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134765137
[(2R)-2-hydroxy-3-[(6E,8Z)-icosa-2,4,6,8-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 175960903
[(2S)-3-acetyloxy-2-[(Z)-octadec-7-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779534
[(2R)-2-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxy-3-[(2E,4E)-octadeca-2,4-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134779449
[(2R)-3-hexadecanoyloxy-2-[(Z)-octadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 87068865
[(2R)-3-nonadecanoyloxy-2-[(2E,4E)-octadeca-2,4-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134747176
[(2R)-2-docosa-2,4,6,8,10,12-hexaenoyloxy-3-octadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 87082207
[(2R)-2-[(Z)-octadec-7-enoxy]-3-[(Z)-octadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779422
[(2R)-2-hexadecoxy-3-[(Z)-octadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779421
[(2R)-3-[(E)-icos-1-enoxy]-2-[(2E,4E)-octadeca-2,4-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134748496

Frequently Asked Questions

What is the IUPAC name of [3-[(2E,4E)-octadeca-2,4-dienoyl]oxy-2-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [3-[(2E,4E)-octadeca-2,4-dienoyl]oxy-2-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 14283608) is [3-[(2E,4E)-octadeca-2,4-dienoyl]oxy-2-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [3-[(2E,4E)-octadeca-2,4-dienoyl]oxy-2-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [3-[(2E,4E)-octadeca-2,4-dienoyl]oxy-2-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCC/C=C/C=C/C(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OCCCCCCCCCCCCCCCCCC.
What is the InChIKey of [3-[(2E,4E)-octadeca-2,4-dienoyl]oxy-2-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is VNHBMJOPPZBVRI-SYONQHTBSA-N. The full InChI is InChI=1S/C44H86NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-43(42-52-53(47,48)51-40-38-45(3,4)5)41-50-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h31,33,35,37,43H,6-30,32,34,36,38-42H2,1-5H3/b33-31+,37-35+.
What are the key properties of [3-[(2E,4E)-octadeca-2,4-dienoyl]oxy-2-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
[3-[(2E,4E)-octadeca-2,4-dienoyl]oxy-2-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 772.15 g/mol, XLogP of 12.20, 41 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2E,4E)-octadeca-2,4-dienoyl]oxy-2-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 14283608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).