(3-docosa-4,7,10,13,16,19-hexaenoyloxy-2-hydroxypropyl) 2-(trimethylazaniumyl)ethyl phosphate

C30H50NO7P — CID 72732764

IUPAC(3-docosa-4,7,10,13,16,19-hexaenoyloxy-2-hydroxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(O)COP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C30H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-30(33)36-27-29(32)28-38-39(34,35)37-26-25-31(2,3)4/h6-7,9-10,12-13,15-16,18-19,21-22,29,32H,5,8,11,14,17,20,23-28H2,1-4H3
InChIKeyLSOWKZULVQWMLY-UHFFFAOYSA-N
MW567.70 g/mol
LogP5.58
Rot. Bonds23

About (3-docosa-4,7,10,13,16,19-hexaenoyloxy-2-hydroxypropyl) 2-(trimethylazaniumyl)ethyl phosphate

(3-docosa-4,7,10,13,16,19-hexaenoyloxy-2-hydroxypropyl) 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 72732764) has the molecular formula C30H50NO7P and a molecular weight of 567.70 g/mol. Its IUPAC name is (3-docosa-4,7,10,13,16,19-hexaenoyloxy-2-hydroxypropyl) 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name(3-docosa-4,7,10,13,16,19-hexaenoyloxy-2-hydroxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID72732764
Molecular FormulaC30H50NO7P
Molecular Weight567.70 g/mol
Exact Mass567.33
IUPAC Name(3-docosa-4,7,10,13,16,19-hexaenoyloxy-2-hydroxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(O)COP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C30H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-30(33)36-27-29(32)28-38-39(34,35)37-26-25-31(2,3)4/h6-7,9-10,12-13,15-16,18-19,21-22,29,32H,5,8,11,14,17,20,23-28H2,1-4H3
InChIKeyLSOWKZULVQWMLY-UHFFFAOYSA-N
XLogP5.58
TPSA105.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.70
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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

[2-hydroxy-3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138152902
[3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-2-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138218926
[(2R)-3-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-2-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134784906
[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 11423114
(3-butanoyloxy-2-hydroxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 134433135
[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(5Z,8Z,11Z,14Z,19R)-19-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 156994758
[(2R)-2-hydroxy-3-[(Z)-octadec-6-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779465
[2-hydroxy-3-[(E)-octadec-6-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 156963584
[(2R)-3-[(Z)-hexadec-9-enoyl]oxy-2-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779461
[(2R)-3-[(E)-docos-13-enoyl]oxy-2-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134757158
[(2R)-2-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-hexacosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134757625
[2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138301433

Frequently Asked Questions

What is the IUPAC name of (3-docosa-4,7,10,13,16,19-hexaenoyloxy-2-hydroxypropyl) 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of (3-docosa-4,7,10,13,16,19-hexaenoyloxy-2-hydroxypropyl) 2-(trimethylazaniumyl)ethyl phosphate (CID 72732764) is (3-docosa-4,7,10,13,16,19-hexaenoyloxy-2-hydroxypropyl) 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for (3-docosa-4,7,10,13,16,19-hexaenoyloxy-2-hydroxypropyl) 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for (3-docosa-4,7,10,13,16,19-hexaenoyloxy-2-hydroxypropyl) 2-(trimethylazaniumyl)ethyl phosphate is CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(O)COP(=O)([O-])OCC[N+](C)(C)C.
What is the InChIKey of (3-docosa-4,7,10,13,16,19-hexaenoyloxy-2-hydroxypropyl) 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is LSOWKZULVQWMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-30(33)36-27-29(32)28-38-39(34,35)37-26-25-31(2,3)4/h6-7,9-10,12-13,15-16,18-19,21-22,29,32H,5,8,11,14,17,20,23-28H2,1-4H3.
What are the key properties of (3-docosa-4,7,10,13,16,19-hexaenoyloxy-2-hydroxypropyl) 2-(trimethylazaniumyl)ethyl phosphate?
(3-docosa-4,7,10,13,16,19-hexaenoyloxy-2-hydroxypropyl) 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 567.70 g/mol, XLogP of 5.58, 23 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-docosa-4,7,10,13,16,19-hexaenoyloxy-2-hydroxypropyl) 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 72732764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).