2-[[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-icosoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C49H97NO7P+ — CID 165268280

IUPAC2-[[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-icosoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C49H96NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-49(51)57-48(47-56-58(52,53)55-45-43-50(3,4)5)46-54-44-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h16,18,22,24,48H,6-15,17,19-21,23,25-47H2,1-5H3/p+1/b18-16-,24-22-
InChIKeyOKHVSPQDYNWTON-MYSACRKYSA-O
MW843.29 g/mol
LogP14.78
Rot. Bonds46

About 2-[[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-icosoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-icosoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 165268280) has the molecular formula C49H97NO7P+ and a molecular weight of 843.29 g/mol. Its IUPAC name is 2-[[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-icosoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-icosoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID165268280
Molecular FormulaC49H97NO7P+
Molecular Weight843.29 g/mol
Exact Mass842.70
IUPAC Name2-[[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-icosoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C49H96NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-49(51)57-48(47-56-58(52,53)55-45-43-50(3,4)5)46-54-44-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h16,18,22,24,48H,6-15,17,19-21,23,25-47H2,1-5H3/p+1/b18-16-,24-22-
InChIKeyOKHVSPQDYNWTON-MYSACRKYSA-O
XLogP14.78
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds46
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.29
LogP ≤ 514.78
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-[[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-icosoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium with MolForge

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Launch Full Analysis

Related Compounds

2-[hydroxy-[2-[(Z)-icos-11-enoyl]oxy-3-[(9Z,12Z)-nonadeca-9,12-dienoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium
CID 165193307
2-[[3-[(13Z,16Z)-docosa-13,16-dienoxy]-2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 165194966
2-[[3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoxy]-2-tetracosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138201854
2-[[3-[(15Z,18Z)-hexacosa-15,18-dienoxy]-2-[(Z)-hexacos-15-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 165245772
2-[[2-decanoyloxy-3-[(13Z,16Z)-tetracosa-13,16-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 165196829
2-[[2-heptacosanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138144109
2-[[2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-docosoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 165258864
2-[[2-decanoyloxy-3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138220219
2-[hydroxy-[2-icosanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium
CID 138212498
2-[hydroxy-[(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(Z)-octadec-9-enoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium
CID 6913609
2-[[3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoxy]-2-henicosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138253145
2-[[3-[(15Z,18Z)-hexacosa-15,18-dienoxy]-2-[(Z)-nonadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 165303897

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-icosoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-icosoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 165268280) is 2-[[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-icosoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-icosoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-icosoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C.
What is the InChIKey of 2-[[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-icosoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is OKHVSPQDYNWTON-MYSACRKYSA-O. The full InChI is InChI=1S/C49H96NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-49(51)57-48(47-56-58(52,53)55-45-43-50(3,4)5)46-54-44-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h16,18,22,24,48H,6-15,17,19-21,23,25-47H2,1-5H3/p+1/b18-16-,24-22-.
What are the key properties of 2-[[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-icosoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-icosoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 843.29 g/mol, XLogP of 14.78, 46 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-icosoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 165268280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).