[2-[(1Z,11Z)-octadeca-1,11-dienoxy]-3-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C50H98NO7P — CID 53479483

IUPAC[2-[(1Z,11Z)-octadeca-1,11-dienoxy]-3-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCC/C=C\CCCCCCCC/C=C\OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C50H98NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-31-33-35-37-39-41-43-50(52)56-47-49(48-58-59(53,54)57-46-44-51(3,4)5)55-45-42-40-38-36-34-32-30-23-21-19-17-15-13-11-9-7-2/h17,19,42,45,49H,6-16,18,20-41,43-44,46-48H2,1-5H3/b19-17-,45-42-
InChIKeyMWPRVEPTIHJPAL-KFEZRJJJSA-N
MW856.31 g/mol
LogP14.89
Rot. Bonds47

About [2-[(1Z,11Z)-octadeca-1,11-dienoxy]-3-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[2-[(1Z,11Z)-octadeca-1,11-dienoxy]-3-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 53479483) has the molecular formula C50H98NO7P and a molecular weight of 856.31 g/mol. Its IUPAC name is [2-[(1Z,11Z)-octadeca-1,11-dienoxy]-3-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[2-[(1Z,11Z)-octadeca-1,11-dienoxy]-3-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID53479483
Molecular FormulaC50H98NO7P
Molecular Weight856.31 g/mol
Exact Mass855.71
IUPAC Name[2-[(1Z,11Z)-octadeca-1,11-dienoxy]-3-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCC/C=C\CCCCCCCC/C=C\OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C50H98NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-31-33-35-37-39-41-43-50(52)56-47-49(48-58-59(53,54)57-46-44-51(3,4)5)55-45-42-40-38-36-34-32-30-23-21-19-17-15-13-11-9-7-2/h17,19,42,45,49H,6-16,18,20-41,43-44,46-48H2,1-5H3/b19-17-,45-42-
InChIKeyMWPRVEPTIHJPAL-KFEZRJJJSA-N
XLogP14.89
TPSA94.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds47
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.31
LogP ≤ 514.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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'}

Analyze [2-[(1Z,11Z)-octadeca-1,11-dienoxy]-3-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate with MolForge

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Related Compounds

[2-[(Z)-octadec-1-enoxy]-3-[(Z)-tetracos-15-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 53479545
[2-[(Z)-hexadec-1-enoxy]-3-[(Z)-tetracos-15-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 53479543
[3-[(Z)-icos-11-enoyl]oxy-2-[(1Z,9Z)-octadeca-1,9-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 53478917
[3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(Z)-hexadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 53479243
[2-[(Z)-hexadec-1-enoxy]-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 53478847
[(2R)-2-[(1E,9Z)-octadeca-1,9-dienoxy]-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 156997340
[(2R)-2-[(E)-docos-13-enoyl]oxy-3-[(E)-icos-13-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134738577
[2-[(Z)-octadec-9-enoyl]oxy-3-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138186433
[(2R)-3-[(E)-icos-11-enoyl]oxy-2-[(E)-octadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134761268
[(2R)-2-hexacosanoyloxy-3-[(E)-octadec-6-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134744710
[(2R)-2-[(Z)-tetracos-15-enoyl]oxy-3-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24778643
[(2R)-2-icosanoyloxy-3-[(E)-octadec-6-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134735864

Frequently Asked Questions

What is the IUPAC name of [2-[(1Z,11Z)-octadeca-1,11-dienoxy]-3-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [2-[(1Z,11Z)-octadeca-1,11-dienoxy]-3-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 53479483) is [2-[(1Z,11Z)-octadeca-1,11-dienoxy]-3-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [2-[(1Z,11Z)-octadeca-1,11-dienoxy]-3-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [2-[(1Z,11Z)-octadeca-1,11-dienoxy]-3-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCC/C=C\CCCCCCCC/C=C\OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C.
What is the InChIKey of [2-[(1Z,11Z)-octadeca-1,11-dienoxy]-3-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is MWPRVEPTIHJPAL-KFEZRJJJSA-N. The full InChI is InChI=1S/C50H98NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-31-33-35-37-39-41-43-50(52)56-47-49(48-58-59(53,54)57-46-44-51(3,4)5)55-45-42-40-38-36-34-32-30-23-21-19-17-15-13-11-9-7-2/h17,19,42,45,49H,6-16,18,20-41,43-44,46-48H2,1-5H3/b19-17-,45-42-.
What are the key properties of [2-[(1Z,11Z)-octadeca-1,11-dienoxy]-3-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
[2-[(1Z,11Z)-octadeca-1,11-dienoxy]-3-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 856.31 g/mol, XLogP of 14.89, 47 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1Z,11Z)-octadeca-1,11-dienoxy]-3-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 53479483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).