2-[[3-[(9Z,12Z)-hexadeca-9,12-dienoxy]-2-tricosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C47H93NO7P+ — CID 138205869

IUPAC2-[[3-[(9Z,12Z)-hexadeca-9,12-dienoxy]-2-tricosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCC/C=C\C/C=C\CCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C47H92NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-30-32-34-36-38-40-47(49)55-46(45-54-56(50,51)53-43-41-48(3,4)5)44-52-42-39-37-35-33-31-29-21-19-17-15-13-11-9-7-2/h11,13,17,19,46H,6-10,12,14-16,18,20-45H2,1-5H3/p+1/b13-11-,19-17-
InChIKeyLTNVKMZOVOAWQE-OHNCOSGTSA-O
MW815.23 g/mol
LogP14.00
Rot. Bonds44

About 2-[[3-[(9Z,12Z)-hexadeca-9,12-dienoxy]-2-tricosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[3-[(9Z,12Z)-hexadeca-9,12-dienoxy]-2-tricosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 138205869) has the molecular formula C47H93NO7P+ and a molecular weight of 815.23 g/mol. Its IUPAC name is 2-[[3-[(9Z,12Z)-hexadeca-9,12-dienoxy]-2-tricosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[3-[(9Z,12Z)-hexadeca-9,12-dienoxy]-2-tricosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID138205869
Molecular FormulaC47H93NO7P+
Molecular Weight815.23 g/mol
Exact Mass814.67
IUPAC Name2-[[3-[(9Z,12Z)-hexadeca-9,12-dienoxy]-2-tricosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCC/C=C\C/C=C\CCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C47H92NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-30-32-34-36-38-40-47(49)55-46(45-54-56(50,51)53-43-41-48(3,4)5)44-52-42-39-37-35-33-31-29-21-19-17-15-13-11-9-7-2/h11,13,17,19,46H,6-10,12,14-16,18,20-45H2,1-5H3/p+1/b13-11-,19-17-
InChIKeyLTNVKMZOVOAWQE-OHNCOSGTSA-O
XLogP14.00
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds44
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.23
LogP ≤ 514.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

Analyze 2-[[3-[(9Z,12Z)-hexadeca-9,12-dienoxy]-2-tricosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium with MolForge

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Related Compounds

2-[[2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[(Z)-octacos-17-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 165255195
2-[[2-heptadecanoyloxy-3-[(9Z,12Z)-hexadeca-9,12-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138267566
2-[[2-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]oxy-3-[(Z)-tridec-9-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 165259367
2-[[2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-hexadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138183792
2-[[3-[(11Z,14Z)-henicosa-11,14-dienoxy]-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 165246096
2-[[2-dodecanoyloxy-3-[(9Z,12Z)-hexadeca-9,12-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138279905
2-[[2-decanoyloxy-3-[(9Z,12Z)-hexadeca-9,12-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138214641
2-[hydroxy-[3-[(9Z,12Z)-nonadeca-9,12-dienoxy]-2-nonanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 165337617
2-[hydroxy-[2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxy-3-tetradecoxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 138207952
2-[[2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-3-tetradecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138249490
2-[[2-decanoyloxy-3-[(17Z,20Z)-octacosa-17,20-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 165275717
2-[[2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(Z)-hexadec-9-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138166227

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(9Z,12Z)-hexadeca-9,12-dienoxy]-2-tricosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[3-[(9Z,12Z)-hexadeca-9,12-dienoxy]-2-tricosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 138205869) is 2-[[3-[(9Z,12Z)-hexadeca-9,12-dienoxy]-2-tricosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[3-[(9Z,12Z)-hexadeca-9,12-dienoxy]-2-tricosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[3-[(9Z,12Z)-hexadeca-9,12-dienoxy]-2-tricosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCC/C=C\C/C=C\CCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 2-[[3-[(9Z,12Z)-hexadeca-9,12-dienoxy]-2-tricosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is LTNVKMZOVOAWQE-OHNCOSGTSA-O. The full InChI is InChI=1S/C47H92NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-30-32-34-36-38-40-47(49)55-46(45-54-56(50,51)53-43-41-48(3,4)5)44-52-42-39-37-35-33-31-29-21-19-17-15-13-11-9-7-2/h11,13,17,19,46H,6-10,12,14-16,18,20-45H2,1-5H3/p+1/b13-11-,19-17-.
What are the key properties of 2-[[3-[(9Z,12Z)-hexadeca-9,12-dienoxy]-2-tricosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[[3-[(9Z,12Z)-hexadeca-9,12-dienoxy]-2-tricosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 815.23 g/mol, XLogP of 14.00, 44 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(9Z,12Z)-hexadeca-9,12-dienoxy]-2-tricosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 138205869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).