2-[hydroxy-[2-icosanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium

C46H91NO7P+ — CID 138212498

IUPAC2-[hydroxy-[2-icosanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C46H90NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,45H,6-14,16,18-20,22,24-44H2,1-5H3/p+1/b17-15-,23-21-
InChIKeyMOCFTDNEKLRJLC-IUFKAHDJSA-O
MW801.21 g/mol
LogP13.61
Rot. Bonds43

About 2-[hydroxy-[2-icosanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[2-icosanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 138212498) has the molecular formula C46H91NO7P+ and a molecular weight of 801.21 g/mol. Its IUPAC name is 2-[hydroxy-[2-icosanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[hydroxy-[2-icosanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium
PubChem CID138212498
Molecular FormulaC46H91NO7P+
Molecular Weight801.21 g/mol
Exact Mass800.65
IUPAC Name2-[hydroxy-[2-icosanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C46H90NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,45H,6-14,16,18-20,22,24-44H2,1-5H3/p+1/b17-15-,23-21-
InChIKeyMOCFTDNEKLRJLC-IUFKAHDJSA-O
XLogP13.61
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds43
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.21
LogP ≤ 513.61
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-[hydroxy-[2-icosanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium with MolForge

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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-[(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
2-[hydroxy-[3-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoxy]-2-tetradecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 165289046

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-[2-icosanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[hydroxy-[2-icosanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium (CID 138212498) is 2-[hydroxy-[2-icosanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[hydroxy-[2-icosanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[hydroxy-[2-icosanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCC/C=C\C/C=C\CCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 2-[hydroxy-[2-icosanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium?
The InChIKey is MOCFTDNEKLRJLC-IUFKAHDJSA-O. The full InChI is InChI=1S/C46H90NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,45H,6-14,16,18-20,22,24-44H2,1-5H3/p+1/b17-15-,23-21-.
What are the key properties of 2-[hydroxy-[2-icosanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium?
2-[hydroxy-[2-icosanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 801.21 g/mol, XLogP of 13.61, 43 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-[2-icosanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 138212498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).